Results Gateway
The “gateway” reports all the predictive software available in the four platforms relative to REACH endpoints.
However, please consider that we cannot guarantee that they are correct and usable for the REACH legislation. Additionally, if industry wants to use the result from a certain model, it has to verify if this is legally legitimate. For certain very specific endpoints we have reported models that may have been developed using more general data. These models may not perfectly adhere to the endpoint.
REACH ENDPOINTS
7. PHYSICOCHEMICAL PROPERTIES
7.2. Melting/freezing point
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM 4.2. Melting point / freezing point | Dataset | 17852 | AMBIT | ||||
| Melting Point | Melting Point (deg C) (EPI) | continuous | DanishQSARDatabase |
 |
|||
| Melting/freezing point | Consensus | continuous | 275133 | 271536 | OCHEM |  |
|
| Melting/freezing point | Transformer CNN | continuous | 2673 | OCHEM | |
||
| Melting/freezing point | ASNN | continuous | 93 | 15 | OCHEM | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| Melting Point | Melting Point (deg C) (EPI) | continuous | DanishQSARDatabase |
|
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM 4.2. Melting point / freezing point | Dataset | 17852 | AMBIT |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| Melting/freezing point | Consensus | continuous | 275133 | 271536 | OCHEM | |
|
| Melting/freezing point | Transformer CNN | continuous | 2673 | OCHEM | |
||
| Melting/freezing point | ASNN | continuous | 93 | 15 | OCHEM | |
7.3. Boiling point
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM 4.3. Boiling point | Dataset | 15586 | AMBIT | ||||
| Boiling point | Boiling Point (deg C) (EPI) | continuous | DanishQSARDatabase |
|
|||
| Boiling point | PLS | continuous | 1198 | OCHEM | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| Boiling point | Boiling Point (deg C) (EPI) | continuous | DanishQSARDatabase |
|
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM 4.3. Boiling point | Dataset | 15586 | AMBIT |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| Boiling point | PLS | continuous | 1198 | OCHEM | |
7.5. Vapour pressure
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM 4.6. Vapour pressure | Dataset | 15746 | AMBIT | ||||
| Vapour Pressure | Vapour Pressure (atm) (EPI) | continuous | DanishQSARDatabase |
| |||
| Vapour Pressure | Vapour Pressure (mm Hg) (EPI) | continuous | DanishQSARDatabase |
|
|||
| Vapour Pressure | Vapour Pressure (Pa) (EPI) | continuous | DanishQSARDatabase |
|
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| Vapour Pressure | Vapour Pressure (atm) (EPI) | continuous | DanishQSARDatabase |
| |||
| Vapour Pressure | Vapour Pressure (mm Hg) (EPI) | continuous | DanishQSARDatabase |
|
|||
| Vapour Pressure | Vapour Pressure (Pa) (EPI) | continuous | DanishQSARDatabase |
|
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM 4.6. Vapour pressure | Dataset | 15746 | AMBIT |
NOT AVAILABLE
7.7. Water solubility
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM 4.8. Water solubility | Dataset | 18126 | AMBIT | ||||
| P-CHEM, 4.8 water solubility, OECD 105 | Water solubility model (IRFMN | continuous | 5018 | 4014 | 1004 | VEGA | |
| P-CHEM, 4.8 water solubility, OECD 105 | Water solubility from Kow (mg/L) (EPI) | continuous | DanishQSARDatabase |
|
|||
| P-CHEM, 4.8 water solubility, OECD 105 | Water solubility from Fragments (mg/L) (EPI) | continuous | DanishQSARDatabase |
|
|||
| Water solubility | ASNN | continuous | 1311 | OCHEM | |
||
| Water solubility | Linear | continuous | 1311 | OCHEM | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM, 4.8 water solubility, OECD 105 | Water solubility model (IRFMN | continuous | 5018 | 4014 | 1004 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM, 4.8 water solubility, OECD 105 | Water solubility from Kow (mg/L) (EPI) | continuous | DanishQSARDatabase |
|
|||
| P-CHEM, 4.8 water solubility, OECD 105 | Water solubility from Fragments (mg/L) (EPI) | continuous | DanishQSARDatabase |
|
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM 4.8. Water solubility | Dataset | 18126 | AMBIT |
7.8. Partition coefficient n-octanol/water
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM 4.7. Partition coefficient | Dataset | 16668 | AMBIT | ||||
| P-CHEM, 4.7 Octanol-water partition coefficient (Kow) | LogP model (Meylan-Kowwin) | continuous | 9961 | 9961 | 0 | VEGA | |
| P-CHEM, 4.7 Octanol-water partition coefficient (Kow) | LogP model (MLogP) | continuous | 9961 | 9961 | 0 | VEGA | |
| P-CHEM, 4.7 Octanol-water partition coefficient (Kow); OECD 107, 117, 123 | LogP model (ALogP) | continuous | 9961 | 9961 | 0 | VEGA | |
| LogD (at multiple pH'es) | LogD (EPI) | continuous | DanishQSARDatabase |
|
|||
| Minimum LogD in the pH interval 4-9 | Minimum LogD in the pH interval 4-9 (EPI) | continuous | DanishQSARDatabase |
|
|||
| Partition coefficient n-octanol/water | Log Kow (EPI) | continuous | DanishQSARDatabase |
|
|||
| Partition coefficient n-octanol/water | ASNN | continuous | 12897 | OCHEM | |
||
| Partition coefficient n-octanol/water | Consensus | continuous | 233 | 229 | OCHEM | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM, 4.7 Octanol-water partition coefficient (Kow) | LogP model (Meylan-Kowwin) | continuous | 9961 | 9961 | 0 | VEGA | |
| P-CHEM, 4.7 Octanol-water partition coefficient (Kow) | LogP model (MLogP) | continuous | 9961 | 9961 | 0 | VEGA | |
| P-CHEM, 4.7 Octanol-water partition coefficient (Kow); OECD 107, 117, 123 | LogP model (ALogP) | continuous | 9961 | 9961 | 0 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| LogD (at multiple pH'es) | LogD (EPI) | continuous | DanishQSARDatabase |
|
|||
| Minimum LogD in the pH interval 4-9 | Minimum LogD in the pH interval 4-9 (EPI) | continuous | DanishQSARDatabase |
|
|||
| Partition coefficient n-octanol/water | Log Kow (EPI) | continuous | DanishQSARDatabase |
|
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM 4.7. Partition coefficient | Dataset | 16668 | AMBIT |
7.16. Dissociation constant
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM 4.21. Dissociation constant | Dataset | AMBIT | |||||
| pKa Acid | pKa Acid (ACD Labs) | continuous | DanishQSARDatabase |
|
|||
| pKa Base | pKa Base (ACD Labs) | continuous | DanishQSARDatabase |
|
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| pKa Acid | pKa Acid (ACD Labs) | continuous | DanishQSARDatabase |
|
|||
| pKa Base | pKa Base (ACD Labs) | continuous | DanishQSARDatabase |
|
| End Point | Model | Type | Dataset size | Training set size | Test set size | Platform | Remarks |
|---|---|---|---|---|---|---|---|
| P-CHEM 4.21. Dissociation constant | Dataset | AMBIT |
NOT AVAILABLE
8. TOXICOLOGICAL INFORMATION
8.1. Skin corrosion/irritation
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.3.1. Skin irritation / Corrosion | Dataset | 21694 | AMBIT |
NOT AVAILABLE
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.3.1. Skin irritation / Corrosion | Dataset | 21694 | AMBIT |
NOT AVAILABLE
8.1.2. Skin irritation, in vitro (in vivo if in vitro not applicable)
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Severe skin irritation in rabbit | Severe skin irritation in rabbit (CASE Ultra) | classification | 836 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Severe skin irritation in rabbit | Severe skin irritation in rabbit (Leadscope) | classification | 836 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Severe skin irritation in rabbit | Severe skin irritation in rabbit (SciQSAR) | classification | 836 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Severe skin irritation in rabbit | Severe skin irritation in rabbit (CASE Ultra) | classification | 836 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Severe skin irritation in rabbit | Severe skin irritation in rabbit (Leadscope) | classification | 836 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Severe skin irritation in rabbit | Severe skin irritation in rabbit (SciQSAR) | classification | 836 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
NOT AVAILABLE
NOT AVAILABLE
8.2. Serious eye damage/eye irritation
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.3.2. Eye irritation | Dataset | 18430 | AMBIT |
NOT AVAILABLE
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.3.2. Eye irritation | Dataset | 18430 | AMBIT |
NOT AVAILABLE
8.3. Skin sensitisation
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.4.1. Skin sensitisation | Dataset | 16404 | AMBIT |
NOT AVAILABLE
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.4.1. Skin sensitisation | Dataset | 16404 | AMBIT |
NOT AVAILABLE
8.3.2. Skin sensitisation, in vivo
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Skin sensitisation on mouse (local lymph node assay model) OECD 429 | Skin Sensitization model (CAESAR) | classification | 209 | 167 | 42 | VEGA | |
|
| Skin sensitisation on mouse (local lymph node assay model) OECD 429 | Skin Sensitization model (IRFMN-JRC) | classification | 332 | 264 | 68 | VEGA | |
|
| Skin sensitisation on mouse (local lymph node assay model) OECD 429 | Skin Sensitization model (NCSTOX) | classification | 332 | 264 | 68 | VEGA | |
|
| Skin sensitisation on mouse (local lymph node assay model) OECD 429 | Skin Sensitization model (TOXTREE) | classification | 0 | 0 | 0 | VEGA | |
|
| Allergic contact dermatitis in guinea pig and human | Allergic contact dermatitis in guinea pig and human (CASE Ultra) | classification | 1032 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Allergic contact dermatitis in guinea pig and human | Allergic contact dermatitis in guinea pig and human (Leadscope) | classification | 1032 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Allergic contact dermatitis in guinea pig and human | Allergic contact dermatitis in guinea pig and human (SciQSAR) | classification | 1032 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Respiratory sensitisation in humans | Respiratory sensitisation in humans (CASE Ultra) | classification | 80 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Respiratory sensitisation in humans | Respiratory sensitisation in humans (Leadscope) | classification | 80 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Respiratory sensitisation in humans | Respiratory sensitisation in humans (SciQSAR) | classification | 80 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Protein binding alerts in parent only | Protein binding by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding alerts in metabolites from skin metabolism simulator only | Protein binding by OASIS, alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding alerts in metabolites from auto-oxidation simulator only | Protein binding by OASIS, alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding alerts in parent only | Protein binding by OECD, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding alerts in metabolites from skin metabolism simulator only | Protein binding by OECD, alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding alerts in metabolites from auto-oxidation simulator only | Protein binding by OECD, alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding potency Cys alerts in parent only | Protein binding potency Cys (DRPA 13%), alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding potency Cys alerts in metabolites from skin metabolism simulator only | Protein binding potency Cys (DRPA 13%), alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding potency Cys alerts in metabolites from auto-oxidation simulator only | Protein binding potency Cys (DRPA 13%), alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding potency Lys alerts in parent only | Protein binding potency Lys (DRPA 13%), alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding potency Lys alerts in metabolites from skin metabolism simulator only | Protein binding potency Lys (DRPA 13%), alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding potency Lys alerts in metabolites from auto-oxidation simulator only | Protein binding potency Lys (DRPA 13%), alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Keratinocyte gene expression, alerts in parent only | Keratinocyte gene expression, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Keratinocyte gene expression, alerts in metabolites from skin metabolism simulator only | Keratinocyte gene expression, alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Keratinocyte gene expression, alerts in metabolites from auto-oxidation simulator only | Keratinocyte gene expression, alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding potency GSH, alerts in parent only | Protein binding potency GSH, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Skin sensitisation on mouse (local lymph node assay model) OECD 429 | Skin Sensitization model (CAESAR) | classification | 209 | 167 | 42 | VEGA | |
|
| Skin sensitisation on mouse (local lymph node assay model) OECD 429 | Skin Sensitization model (IRFMN-JRC) | classification | 332 | 264 | 68 | VEGA | |
|
| Skin sensitisation on mouse (local lymph node assay model) OECD 429 | Skin Sensitization model (NCSTOX) | classification | 332 | 264 | 68 | VEGA | |
|
| Skin sensitisation on mouse (local lymph node assay model) OECD 429 | Skin Sensitization model (TOXTREE) | classification | 0 | 0 | 0 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Allergic contact dermatitis in guinea pig and human | Allergic contact dermatitis in guinea pig and human (CASE Ultra) | classification | 1032 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Allergic contact dermatitis in guinea pig and human | Allergic contact dermatitis in guinea pig and human (Leadscope) | classification | 1032 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Allergic contact dermatitis in guinea pig and human | Allergic contact dermatitis in guinea pig and human (SciQSAR) | classification | 1032 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Respiratory sensitisation in humans | Respiratory sensitisation in humans (CASE Ultra) | classification | 80 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Respiratory sensitisation in humans | Respiratory sensitisation in humans (Leadscope) | classification | 80 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Respiratory sensitisation in humans | Respiratory sensitisation in humans (SciQSAR) | classification | 80 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Protein binding alerts in parent only | Protein binding by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding alerts in metabolites from skin metabolism simulator only | Protein binding by OASIS, alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding alerts in metabolites from auto-oxidation simulator only | Protein binding by OASIS, alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding alerts in parent only | Protein binding by OECD, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding alerts in metabolites from skin metabolism simulator only | Protein binding by OECD, alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding alerts in metabolites from auto-oxidation simulator only | Protein binding by OECD, alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding potency Cys alerts in parent only | Protein binding potency Cys (DRPA 13%), alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding potency Cys alerts in metabolites from skin metabolism simulator only | Protein binding potency Cys (DRPA 13%), alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding potency Cys alerts in metabolites from auto-oxidation simulator only | Protein binding potency Cys (DRPA 13%), alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding potency Lys alerts in parent only | Protein binding potency Lys (DRPA 13%), alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding potency Lys alerts in metabolites from skin metabolism simulator only | Protein binding potency Lys (DRPA 13%), alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding potency Lys alerts in metabolites from auto-oxidation simulator only | Protein binding potency Lys (DRPA 13%), alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Keratinocyte gene expression, alerts in parent only | Keratinocyte gene expression, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Keratinocyte gene expression, alerts in metabolites from skin metabolism simulator only | Keratinocyte gene expression, alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Keratinocyte gene expression, alerts in metabolites from auto-oxidation simulator only | Keratinocyte gene expression, alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
||||
| Protein binding potency GSH, alerts in parent only | Protein binding potency GSH, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) | classifications | DanishQSARDatabase | |
NOT AVAILABLE
NOT AVAILABLE
8.4. Mutagenicity
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Ashby structural alerts | Ashby structural alerts (CASE Ultra) | classification | 782 | 42 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
|
| Ashby structural alerts | Ashby structural alerts (Leadscope) | classification | 782 | 68 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
|
| Ashby structural alerts | Ashby structural alerts (SciQSAR) | classification | 782 | 68 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
|
| Unscheduled DNA synthesis (UDS) in rat hepatocytes in vitro | Unscheduled DNA synthesis (UDS) in rat hepatocytes (in vitro) (CASE Ultra) | classification | 415 | 0 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
|
| Unscheduled DNA synthesis (UDS) in rat hepatocytes in vitro | Unscheduled DNA synthesis (UDS) in rat hepatocytes (in vitro) (Leadscope) | classification | 415 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Unscheduled DNA synthesis (UDS) in rat hepatocytes in vitro | Unscheduled DNA synthesis (UDS) in rat hepatocytes (in vitro) (SciQSAR) | classification | 415 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Syrian hamster embryo (SHE) cell transformation in vitro | Syrian hamster embryo (SHE) cell transformation (in vitro) (CASE Ultra) | classification | 363 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Syrian hamster embryo (SHE) cell transformation in vitro | Syrian hamster embryo (SHE) cell transformation (in vitro) (Leadscope) | classification | 363 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Syrian hamster embryo (SHE) cell transformation in vitro | Syrian hamster embryo (SHE) cell transformation (in vitro) (SciQSAR) | classification | 363 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| DNA binding alerts in parent only | DNA binding by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
|||
| DNA binding alerts in parent only | DNA binding by OECD, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Ashby structural alerts | Ashby structural alerts (CASE Ultra) | classification | 782 | 42 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
|
| Ashby structural alerts | Ashby structural alerts (Leadscope) | classification | 782 | 68 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
|
| Ashby structural alerts | Ashby structural alerts (SciQSAR) | classification | 782 | 68 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
|
| Unscheduled DNA synthesis (UDS) in rat hepatocytes in vitro | Unscheduled DNA synthesis (UDS) in rat hepatocytes (in vitro) (CASE Ultra) | classification | 415 | 0 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
|
| Unscheduled DNA synthesis (UDS) in rat hepatocytes in vitro | Unscheduled DNA synthesis (UDS) in rat hepatocytes (in vitro) (Leadscope) | classification | 415 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Unscheduled DNA synthesis (UDS) in rat hepatocytes in vitro | Unscheduled DNA synthesis (UDS) in rat hepatocytes (in vitro) (SciQSAR) | classification | 415 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Syrian hamster embryo (SHE) cell transformation in vitro | Syrian hamster embryo (SHE) cell transformation (in vitro) (CASE Ultra) | classification | 363 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Syrian hamster embryo (SHE) cell transformation in vitro | Syrian hamster embryo (SHE) cell transformation (in vitro) (Leadscope) | classification | 363 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Syrian hamster embryo (SHE) cell transformation in vitro | Syrian hamster embryo (SHE) cell transformation (in vitro) (SciQSAR) | classification | 363 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| DNA binding alerts in parent only | DNA binding by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
|||
| DNA binding alerts in parent only | DNA binding by OECD, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
NOT AVAILABLE
NOT AVAILABLE
8.4.1. In vitro gene mutation study in bacteria
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.6.1. Genetic toxicity in vitro | Dataset | 50366 | AMBIT | |
||||
| TOX 7.6.1. Genetic toxicity in vitro | Mutagenicity | reproducible read-across | 6060 | VEGA | |
|||
| TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) | Mutagenicity (Ames test) CONSENSUS model | classification | 0 | 0 | 0 | VEGA | |
|
| TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) | Mutagenicity (Ames test) model (CAESAR) | classification | 4204 | 3367 | 837 | VEGA | |
|
| TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) | Mutagenicity (Ames test) model (KNN-Read-Across) | classification | 5770 | 5770 | 0 | VEGA | |
|
| TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) | Mutagenicity (Ames test) model (ISS) | classification | 670 | 670 | 0 | VEGA | |
|
| TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) | Mutagenicity (Ames test) model (SarPy-IRFMN) (version 1.0.8) | classification | 4204 | 3367 | 837 | VEGA | |
|
| Ames test (OECD 471) | ASNN | Classification | 4361 | 2181 | OCHEM |
|
||
| Ames test (OECD 471) | Bacterial reverse mutation test (Ames test in S. typhimurium in vitro) (CASE Ultra) | classification | 4102 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Bacterial reverse mutation test (Ames test in S. typhimurium in vitro) (Leadscope) | classification | 4102 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Bacterial reverse mutation test (Ames test in S. typhimurium in vitro) (SciQSAR) | classification | 4102 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Direct acting Ames mutagens (without S9) – ONLY use for Ames POS_IN (CASE Ultra) | classification | 388 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Direct acting Ames mutagens (without S9) – ONLY use for Ames POS_IN (Leadscope) | classification | 388 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Direct acting Ames mutagens (without S9) – ONLY use for Ames POS_IN (SciQSAR) | classification | 388 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Base pair Ames mutagens - ONLY use for Ames POS_IN (CASE Ultra) | classification | 204 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Base pair Ames mutagens - ONLY use for Ames POS_IN (Leadscope) | classification | 204 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Base pair Ames mutagens - ONLY use for Ames POS_IN (SciQSAR) | classification | 204 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Frame shift Ames mutagens - ONLY use for Ames POS_IN (CASE Ultra) | classification | 309 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Frame shift Ames mutagens - ONLY use for Ames POS_IN (Leadscope) | classification | 309 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Frame shift Ames mutagens - ONLY use for Ames POS_IN (SciQSAR) | classification | 309 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Potent Ames mutagens, reversions ≥ 10 times controls - ONLY use for Ames POS_IN (CASE Ultra) | classification | 187 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Potent Ames mutagens, reversions ≥ 10 times controls - ONLY use for Ames POS_IN (Leadscope) | classification | 187 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Potent Ames mutagens, reversions ≥ 10 times controls - ONLY use for Ames POS_IN (SciQSAR) | classification | 187 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | DNA alerts for AMES by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
|||
| Ames test (OECD 471) | In vitro mutagenicity (Ames test) alerts by ISS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.6.1. Genetic toxicity in vitro | Mutagenicity | reproducible read-across | 6060 | VEGA | |
|||
| TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) | Mutagenicity (Ames test) CONSENSUS model | classification | 0 | 0 | 0 | VEGA | |
|
| TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) | Mutagenicity (Ames test) model (CAESAR) | classification | 4204 | 3367 | 837 | VEGA | |
|
| TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) | Mutagenicity (Ames test) model (KNN-Read-Across) | classification | 5770 | 5770 | 0 | VEGA | |
|
| TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) | Mutagenicity (Ames test) model (ISS) | classification | 670 | 670 | 0 | VEGA | |
|
| TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) | Mutagenicity (Ames test) model (SarPy-IRFMN) (version 1.0.8) | classification | 4204 | 3367 | 837 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Ames test (OECD 471) | Bacterial reverse mutation test (Ames test in S. typhimurium in vitro) (CASE Ultra) | classification | 4102 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Bacterial reverse mutation test (Ames test in S. typhimurium in vitro) (Leadscope) | classification | 4102 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Bacterial reverse mutation test (Ames test in S. typhimurium in vitro) (SciQSAR) | classification | 4102 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Direct acting Ames mutagens (without S9) – ONLY use for Ames POS_IN (CASE Ultra) | classification | 388 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Direct acting Ames mutagens (without S9) – ONLY use for Ames POS_IN (Leadscope) | classification | 388 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Direct acting Ames mutagens (without S9) – ONLY use for Ames POS_IN (SciQSAR) | classification | 388 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Base pair Ames mutagens - ONLY use for Ames POS_IN (CASE Ultra) | classification | 204 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Base pair Ames mutagens - ONLY use for Ames POS_IN (Leadscope) | classification | 204 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Base pair Ames mutagens - ONLY use for Ames POS_IN (SciQSAR) | classification | 204 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Frame shift Ames mutagens - ONLY use for Ames POS_IN (CASE Ultra) | classification | 309 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Frame shift Ames mutagens - ONLY use for Ames POS_IN (Leadscope) | classification | 309 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Frame shift Ames mutagens - ONLY use for Ames POS_IN (SciQSAR) | classification | 309 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Potent Ames mutagens, reversions ≥ 10 times controls - ONLY use for Ames POS_IN (CASE Ultra) | classification | 187 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Potent Ames mutagens, reversions ≥ 10 times controls - ONLY use for Ames POS_IN (Leadscope) | classification | 187 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | Potent Ames mutagens, reversions ≥ 10 times controls - ONLY use for Ames POS_IN (SciQSAR) | classification | 187 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ames test (OECD 471) | DNA alerts for AMES by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
|||
| Ames test (OECD 471) | In vitro mutagenicity (Ames test) alerts by ISS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.6.1. Genetic toxicity in vitro | Dataset | 50366 | AMBIT | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Ames test (OECD 471) | ASNN | Classification | 4361 | 2181 | OCHEM |
|
8.4.2. In vitro cytogenicity study in mammalian cells or in vitro micronucleus study
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| in vitro micronucleus test (OECD TG 487) | In vitro Micronucleus activity (IRFMN-VERMEER) | classification | 380 | 293 | 87 | VEGA | |
|
| in vitro chromosome aberration test (OECD TG 473) | Chromosomal aberration model (CORAL) | classification | 477 | 442 | 35 | VEGA | |
|
| in vitro chromosome aberration test (OECD TG 473) | Chromosome aberrations in CHO cells (in vitro) (CASE Ultra) | classification | 233 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro chromosome aberration test (OECD TG 473) | Chromosome aberrations in CHO cells (in vitro) (Leadscope) | classification | 233 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro chromosome aberration test (OECD TG 473) | Chromosome aberrations in CHO cells (in vitro) (SciQSAR) | classification | 233 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro chromosome aberration test (OECD TG 473) | Chromosome aberrations in CHL cells (in vitro) (CASE Ultra) | classification | 600 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro chromosome aberration test (OECD TG 473) | Chromosome aberrations in CHL cells (in vitro) (Leadscope) | classification | 600 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro chromosome aberration test (OECD TG 473) | Chromosome aberrations in CHL cells (in vitro) (SciQSAR) | classification | 600 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro chromosome aberration test (OECD TG 473) | DNA alerts for CA and MNT by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| in vitro chromosome aberration test (OECD TG 473) | Protein binding alerts for Chromosomal aberration by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| in vitro micronucleus test (OECD TG 487) | In vitro Micronucleus activity (IRFMN-VERMEER) | classification | 380 | 293 | 87 | VEGA | |
|
| in vitro chromosome aberration test (OECD TG 473) | Chromosomal aberration model (CORAL) | classification | 477 | 442 | 35 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| in vitro chromosome aberration test (OECD TG 473) | Chromosome aberrations in CHO cells (in vitro) (CASE Ultra) | classification | 233 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro chromosome aberration test (OECD TG 473) | Chromosome aberrations in CHO cells (in vitro) (Leadscope) | classification | 233 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro chromosome aberration test (OECD TG 473) | Chromosome aberrations in CHO cells (in vitro) (SciQSAR) | classification | 233 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro chromosome aberration test (OECD TG 473) | Chromosome aberrations in CHL cells (in vitro) (CASE Ultra) | classification | 600 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro chromosome aberration test (OECD TG 473) | Chromosome aberrations in CHL cells (in vitro) (Leadscope) | classification | 600 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro chromosome aberration test (OECD TG 473) | Chromosome aberrations in CHL cells (in vitro) (SciQSAR) | classification | 600 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro chromosome aberration test (OECD TG 473) | DNA alerts for CA and MNT by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| in vitro chromosome aberration test (OECD TG 473) | Protein binding alerts for Chromosomal aberration by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
NOT AVAILABLE
NOT AVAILABLE
8.4.3. In vitro gene mutation study in mammalian cells, if a negative result in Annex VII, Section 8.4.1. and Annex VIII, Section 8.4.2
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| in vitro gene mutation study in mammalian cells (OECD TG 476) | Mutations in thymidine kinase locus in mouse lymphoma cells (in vitro) (CASE Ultra) | classification | 555 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro gene mutation study in mammalian cells (OECD TG 476) | Mutations in thymidine kinase locus in mouse lymphoma cells (in vitro) (Leadscope) | classification | 555 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro gene mutation study in mammalian cells (OECD TG 476) | Mutations in thymidine kinase locus in mouse lymphoma cells (in vitro) (SciQSAR) | continuous | 555 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro gene mutation study in mammalian cells (OECD TG 476) | Mutations in HGPRT locus in CHO cells (in vitro) (CASE Ultra) | continuous | 239 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro gene mutation study in mammalian cells (OECD TG 476) | Mutations in HGPRT locus in CHO cells (in vitro) (Leadscope) | continuous | 239 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro gene mutation study in mammalian cells (OECD TG 476) | Mutations in HGPRT locus in CHO cells (in vitro) (SciQSAR) | continuous | 239 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| in vitro gene mutation study in mammalian cells (OECD TG 476) | Mutations in thymidine kinase locus in mouse lymphoma cells (in vitro) (CASE Ultra) | classification | 555 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro gene mutation study in mammalian cells (OECD TG 476) | Mutations in thymidine kinase locus in mouse lymphoma cells (in vitro) (Leadscope) | classification | 555 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro gene mutation study in mammalian cells (OECD TG 476) | Mutations in thymidine kinase locus in mouse lymphoma cells (in vitro) (SciQSAR) | continuous | 555 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro gene mutation study in mammalian cells (OECD TG 476) | Mutations in HGPRT locus in CHO cells (in vitro) (CASE Ultra) | continuous | 239 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro gene mutation study in mammalian cells (OECD TG 476) | Mutations in HGPRT locus in CHO cells (in vitro) (Leadscope) | continuous | 239 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| in vitro gene mutation study in mammalian cells (OECD TG 476) | Mutations in HGPRT locus in CHO cells (in vitro) (SciQSAR) | continuous | 239 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
NOT AVAILABLE
NOT AVAILABLE
8.4.4. Appropriate in vivo mutagenicity studies shall be considered in case of a positive result in any of the genotoxicity studies in Annex VII or VIII.
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Mammalian erythrocyte micronucleus test (OECD 474) | In vivo Micronucleus activity (IRFMN) | classification | 1228 | 1209 | 19 | VEGA | |
|
| Sex-linked recessive lethal test in Drosophila m. in vivo | Sex-linked recessive lethal (SLRL) test in Drosophila m. (in vivo) (CASE Ultra) | classification | 367 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Sex-linked recessive lethal test in Drosophila m. in vivo | Sex-linked recessive lethal (SLRL) test in Drosophila m. (in vivo) (Leadscope) | classification | 367 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Sex-linked recessive lethal test in Drosophila m. in vivo | Sex-linked recessive lethal (SLRL) test in Drosophila m. (in vivo) (SciQSAR) | classification | 367 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Mammalian erythrocyte micronucleus test (OECD 474) | Micronucleus test in mouse erythrocytes (in vivo) (CASE Ultra) | classification | 357 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Mammalian erythrocyte micronucleus test (OECD 474) | Micronucleus test in mouse erythrocytes (in vivo) (Leadscope) | classification | 357 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Mammalian erythrocyte micronucleus test (OECD 474) | Micronucleus test in mouse erythrocytes (in vivo) (SciQSAR) | classification | 357 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Dominant lethal mutations in rodents in vivo | Dominant lethal mutations in rodents (in vivo) (CASE Ultra) | classification | 191 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Dominant lethal mutations in rodents in vivo | Dominant lethal mutations in rodents (in vivo) (Leadscope) | classification | 191 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Dominant lethal mutations in rodents in vivo | Dominant lethal mutations in rodents (in vivo) (SciQSAR) | classification | 191 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Sister chromatid exchange in mouse bone marrow cells in vivo | Sister chromatid exchange in mouse bone marrow cells (in vivo) (CASE Ultra) | classification | 265 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Sister chromatid exchange in mouse bone marrow cells in vivo | Sister chromatid exchange in mouse bone marrow cells (in vivo) (Leadscope) | classification | 265 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Sister chromatid exchange in mouse bone marrow cells in vivo | Sister chromatid exchange in mouse bone marrow cells (in vivo) (SciQSAR) | classification | 265 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Comet assay in mouse in vivo | Comet assay in mouse (in vivo) (CASE Ultra) | classification | 286 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Comet assay in mouse in vivo | Comet assay in mouse (in vivo) (Leadscope) | classification | 286 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Comet assay in mouse in vivo | Comet assay in mouse (in vivo) (SciQSAR) | classification | 286 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| TOX 7.6.2. Genetic toxicity in vivo | Dataset | 10232 | AMBIT | |
||||
| In vivo mutagenicity (Micronucleus), alerts in parent only | In vivo mutagenicity (Micronucleus) alerts by ISS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Mammalian erythrocyte micronucleus test (OECD 474) | In vivo Micronucleus activity (IRFMN) | classification | 1228 | 1209 | 19 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Sex-linked recessive lethal test in Drosophila m. in vivo | Sex-linked recessive lethal (SLRL) test in Drosophila m. (in vivo) (CASE Ultra) | classification | 367 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Sex-linked recessive lethal test in Drosophila m. in vivo | Sex-linked recessive lethal (SLRL) test in Drosophila m. (in vivo) (Leadscope) | classification | 367 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Sex-linked recessive lethal test in Drosophila m. in vivo | Sex-linked recessive lethal (SLRL) test in Drosophila m. (in vivo) (SciQSAR) | classification | 367 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Mammalian erythrocyte micronucleus test (OECD 474) | Micronucleus test in mouse erythrocytes (in vivo) (CASE Ultra) | classification | 357 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Mammalian erythrocyte micronucleus test (OECD 474) | Micronucleus test in mouse erythrocytes (in vivo) (Leadscope) | classification | 357 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Mammalian erythrocyte micronucleus test (OECD 474) | Micronucleus test in mouse erythrocytes (in vivo) (SciQSAR) | classification | 357 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Dominant lethal mutations in rodents in vivo | Dominant lethal mutations in rodents (in vivo) (CASE Ultra) | classification | 191 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Dominant lethal mutations in rodents in vivo | Dominant lethal mutations in rodents (in vivo) (Leadscope) | classification | 191 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Dominant lethal mutations in rodents in vivo | Dominant lethal mutations in rodents (in vivo) (SciQSAR) | classification | 191 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Sister chromatid exchange in mouse bone marrow cells in vivo | Sister chromatid exchange in mouse bone marrow cells (in vivo) (CASE Ultra) | classification | 265 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Sister chromatid exchange in mouse bone marrow cells in vivo | Sister chromatid exchange in mouse bone marrow cells (in vivo) (Leadscope) | classification | 265 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Sister chromatid exchange in mouse bone marrow cells in vivo | Sister chromatid exchange in mouse bone marrow cells (in vivo) (SciQSAR) | classification | 265 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Comet assay in mouse in vivo | Comet assay in mouse (in vivo) (CASE Ultra) | classification | 286 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Comet assay in mouse in vivo | Comet assay in mouse (in vivo) (Leadscope) | classification | 286 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Comet assay in mouse in vivo | Comet assay in mouse (in vivo) (SciQSAR) | classification | 286 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| In vivo mutagenicity (Micronucleus), alerts in parent only | In vivo mutagenicity (Micronucleus) alerts by ISS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.6.2. Genetic toxicity in vivo | Dataset | 10232 | AMBIT | |
NOT AVAILABLE
8.5. Acute toxicity
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Rat intraperitoneal | Rat intraperitoneal (ACDLabs) | continuous | 3751 | See QMRF | DanishQSARDatabase | |
||
| Mouse intraperitoneal | Mouse intraperitoneal (ACDLabs) | continuous | 27004 | See QMRF | DanishQSARDatabase | |
||
| Mouse intravenous | Mouse intravenous (ACDLabs) | continuous | 14972 | See QMRF | DanishQSARDatabase | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Rat intraperitoneal | Rat intraperitoneal (ACDLabs) | continuous | 3751 | See QMRF | DanishQSARDatabase | |
||
| Mouse intraperitoneal | Mouse intraperitoneal (ACDLabs) | continuous | 27004 | See QMRF | DanishQSARDatabase | |
||
| Mouse intravenous | Mouse intravenous (ACDLabs) | continuous | 14972 | See QMRF | DanishQSARDatabase | |
NOT AVAILABLE
NOT AVAILABLE
8.5.1. By oral route
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Rat acute oral systemic toxicity tests | Acute Toxicity (LD50) model (KNN) | continuous | 6280 | 6280 | 0 | VEGA | |
|
| TOX 7.2.1. Acute toxicity - oral | Dataset | 26076 | AMBIT | |||||
| Rat oral | Rat oral (ACDLabs) | continuous | 6464 | See QMRF | DanishQSARDatabase | |
||
| Mouse oral | Mouse oral (ACDLabs) | continuous | 14678 | See QMRF | DanishQSARDatabase | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Rat acute oral systemic toxicity tests | Acute Toxicity (LD50) model (KNN) | continuous | 6280 | 6280 | 0 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Rat oral | Rat oral (ACDLabs) | continuous | 6464 | See QMRF | DanishQSARDatabase | |
||
| Mouse oral | Mouse oral (ACDLabs) | continuous | 14678 | See QMRF | DanishQSARDatabase | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.2.1. Acute toxicity - oral | Dataset | 26076 | AMBIT |
NOT AVAILABLE
8.5.2. By inhalation
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.2.2. Acute toxicity - inhalation | Dataset | 9213 | AMBIT |
NOT AVAILABLE
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.2.2. Acute toxicity - inhalation | Dataset | 9213 | AMBIT |
NOT AVAILABLE
8.5.3. By dermal route
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Mouse subcutaneous | Mouse subcutaneous (ACDLabs) | continuous | 6432 | See QMRF | DanishQSARDatabase | |
||
| TOX 7.2.3. Acute toxicity - dermal | Dataset | 11852 | AMBIT |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Mouse subcutaneous | Mouse subcutaneous (ACDLabs) | continuous | 6432 | See QMRF | DanishQSARDatabase | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.2.3. Acute toxicity - dermal | Dataset | 11852 | AMBIT |
NOT AVAILABLE
8.6. Repeated dose toxicity
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.5.3. Repeated dose toxicity - dermal | Dataset | 2139 | AMBIT | |||||
| TOX 7.5.2. Repeated dose toxicity - inhalation | Dataset | 6657 | AMBIT | |||||
| TOX 7.5.1. Repeated dose toxicity - oral | Dataset | 20212 | AMBIT |
NOT AVAILABLE
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.5.3. Repeated dose toxicity - dermal | Dataset | 2139 | AMBIT | |||||
| TOX 7.5.2. Repeated dose toxicity - inhalation | Dataset | 6657 | AMBIT | |||||
| TOX 7.5.1. Repeated dose toxicity - oral | Dataset | 20212 | AMBIT |
NOT AVAILABLE
8.6.2. Sub-chronic toxicity study (90-day), one species, rodent, male and female, most appropriate route of administration, having regard to the likely route of human exposure.
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| NOAEL | NOAEL (IRFMN-CORAL) | continuous | 140 | 97 | 43 | VEGA | |
|
| Maximum recommended daily dose (MRDD) in humans | Maximum recommended daily dose (MRDD) in humans ≤ 2.69 mg/kg-2bw/d (CASE Ultra) | classification | 1222 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Maximum recommended daily dose (MRDD) in humans | Maximum recommended daily dose (MRDD) in humans ≤ 2.69 mg/kg-2bw/d (Leadscope) | classification | 1222 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Maximum recommended daily dose (MRDD) in humans | Maximum recommended daily dose (MRDD) in humans ≤ 2.69 mg/kg-2bw/d (SciQSAR) | classification | 1222 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| NOAEL | NOAEL (IRFMN-CORAL) | continuous | 140 | 97 | 43 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Maximum recommended daily dose (MRDD) in humans | Maximum recommended daily dose (MRDD) in humans ≤ 2.69 mg/kg-2bw/d (CASE Ultra) | classification | 1222 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Maximum recommended daily dose (MRDD) in humans | Maximum recommended daily dose (MRDD) in humans ≤ 2.69 mg/kg-2bw/d (Leadscope) | classification | 1222 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Maximum recommended daily dose (MRDD) in humans | Maximum recommended daily dose (MRDD) in humans ≤ 2.69 mg/kg-2bw/d (SciQSAR) | classification | 1222 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
NOT AVAILABLE
NOT AVAILABLE
8.7. Reproductive toxicity
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Teratogenic potential in Humans | Teratogenic potential in Humans (CASE Ultra) | classification | 323 | 43 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
|
| Teratogenic potential in Humans | Teratogenic potential in Humans (Leadscope) | classification | 323 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Teratogenic potential in Humans | Teratogenic potential in Humans (SciQSAR) | classification | 323 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| TOX 7.8.1. Toxicity to reproduction | Dataset | 10797 | AMBIT | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Teratogenic potential in Humans | Teratogenic potential in Humans (CASE Ultra) | classification | 323 | 43 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
|
| Teratogenic potential in Humans | Teratogenic potential in Humans (Leadscope) | classification | 323 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Teratogenic potential in Humans | Teratogenic potential in Humans (SciQSAR) | classification | 323 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.8.1. Toxicity to reproduction | Dataset | 10797 | AMBIT | |
NOT AVAILABLE
8.7.1. Screening for reproductive/developmental toxicity, one species (OECD 421 or 422), if there is no evidence from available information on structurally related substances, from (Q)SAR estimates or from in vitro methods that the substance may be a developmental toxicant
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Developmental and Reproductive toxicity | Developmental/Reproductive Toxicity library (PG) | classification | 685 | 685 | 0 | VEGA | |
|
| TOX 7.8.2. Developmental toxicity | Developmental Toxicity model (CAESAR) | classification | 292 | 234 | 58 | VEGA | |
|
| TOX 7.8.2. Developmental toxicity / teratogenicity | Dataset | 11615 | AMBIT |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Developmental and Reproductive toxicity | Developmental/Reproductive Toxicity library (PG) | classification | 685 | 685 | 0 | VEGA | |
|
| TOX 7.8.2. Developmental toxicity | Developmental Toxicity model (CAESAR) | classification | 292 | 234 | 58 | VEGA | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.8.2. Developmental toxicity / teratogenicity | Dataset | 11615 | AMBIT |
NOT AVAILABLE
8.8. Toxicokinetics
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Toxicokinetics. Protein-binding | Plasma Protein Binding - LogK (IRFMN) | continuous | 489 | 391 | 98 | VEGA | |
|
| Toxicokinetics. Protein-binding | Plasma Protein Binding - sqFU (CORAL) | continuous | 489 | 108 | 381 | VEGA | ||
| P-Glycoprotein activity | P-Glycoprotein activity model (NIC) | classification | 2511 | 1785 | 726 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Toxicokinetics. Protein-binding | Plasma Protein Binding - LogK (IRFMN) | continuous | 489 | 391 | 98 | VEGA | |
|
| Toxicokinetics. Protein-binding | Plasma Protein Binding - sqFU (CORAL) | continuous | 489 | 108 | 381 | VEGA | ||
| P-Glycoprotein activity | P-Glycoprotein activity model (NIC) | classification | 2511 | 1785 | 726 | VEGA | |
NOT AVAILABLE
NOT AVAILABLE
NOT AVAILABLE
8.8.1. Assessment of the toxicokinetic behaviour of the substance to the extent that can be derived from the relevant available information
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C9 (CYP2C9) substrates human clinical data | Cytochrome P450 2C9 (CYP2C9) substrates (human clinical data) (CASE Ultra) | classification | 736 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Cytochrome P450 2C9 (CYP2C9) substrates human clinical data | Cytochrome P450 2C9 (CYP2C9) substrates (human clinical data) (Leadscope) | classification | 736 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Cytochrome P450 2C9 (CYP2C9) substrates human clinical data | Cytochrome P450 2C9 (CYP2C9) substrates (human clinical data) (SciQSAR) | classification | 736 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Cytochrome P450 2D6 (CYP2D6) substrates human clinical data | Cytochrome P450 2D6 (CYP2D6) substrates (human clinical data) (CASE Ultra) | classification | 746 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Cytochrome P450 2D6 (CYP2D6) substrates human clinical data | Cytochrome P450 2D6 (CYP2D6) substrates (human clinical data) (Leadscope) | classification | 746 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Cytochrome P450 2D6 (CYP2D6) substrates human clinical data | Cytochrome P450 2D6 (CYP2D6) substrates (human clinical data) (SciQSAR) | classification | 746 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C9 (CYP2C9) substrates human clinical data | Cytochrome P450 2C9 (CYP2C9) substrates (human clinical data) (CASE Ultra) | classification | 736 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Cytochrome P450 2C9 (CYP2C9) substrates human clinical data | Cytochrome P450 2C9 (CYP2C9) substrates (human clinical data) (Leadscope) | classification | 736 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Cytochrome P450 2C9 (CYP2C9) substrates human clinical data | Cytochrome P450 2C9 (CYP2C9) substrates (human clinical data) (SciQSAR) | classification | 736 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Cytochrome P450 2D6 (CYP2D6) substrates human clinical data | Cytochrome P450 2D6 (CYP2D6) substrates (human clinical data) (CASE Ultra) | classification | 746 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Cytochrome P450 2D6 (CYP2D6) substrates human clinical data | Cytochrome P450 2D6 (CYP2D6) substrates (human clinical data) (Leadscope) | classification | 746 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Cytochrome P450 2D6 (CYP2D6) substrates human clinical data | Cytochrome P450 2D6 (CYP2D6) substrates (human clinical data) (SciQSAR) | classification | 746 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
NOT AVAILABLE
NOT AVAILABLE
8.9. Carcinogenicity study
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.7. Carcinogenicity | Dataset | 6288 | AMBIT | |||||
| FDA RCA cancer male rat in vivo | FDA RCA cancer male rat (in vivo) (CASE Ultra) | classification | 1324 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer male rat in vivo | FDA RCA cancer male rat (in vivo) (Leadscope) | classification | 1324 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer female rat in vivo | FDA RCA cancer female rat (in vivo) (CASE Ultra) | classification | 1321 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer female rat in vivo | FDA RCA cancer female rat (in vivo) (Leadscope) | classification | 1321 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer rat in vivo | FDA RCA cancer rat (in vivo) (CASE Ultra) | classification | 1379 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer rat in vivo | FDA RCA cancer rat (in vivo) (Leadscope) | classification | 1379 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer male mouse in vivo | FDA RCA cancer male mouse (in vivo) (CASE Ultra) | classification | 1197 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer male mouse in vivo | FDA RCA cancer male mouse (in vivo) (Leadscope) | classification | 1197 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer female mouse in vivo | FDA RCA cancer female mouse (in vivo) (CASE Ultra) | classification | 1208 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer female mouse in vivo | FDA RCA cancer female mouse (in vivo) (Leadscope) | classification | 1208 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer mouse in vivo | FDA RCA cancer mouse (in vivo) (CASE Ultra) | classification | 1221 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer mouse in vivo | FDA RCA cancer mouse (in vivo) (Leadscope) | classification | 1221 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer rodent in vivo | FDA RCA cancer rodent (in vivo) (CASE Ultra) | classification | 1530 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer rodent in vivo | FDA RCA cancer rodent (in vivo) (Leadscope) | classification | 1530 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Liver specific cancer in rat or mouse in vivo | Liver specific cancer in rat or mouse (in vivo) (CASE Ultra) | classification | 320 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Liver specific cancer in rat or mouse in vivo | Liver specific cancer in rat or mouse (in vivo) (Leadscope) | classification | 320 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Liver specific cancer in rat or mouse in vivo | Liver specific cancer in rat or mouse (in vivo) (SciQSAR) | classification | 320 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Carcinogenicity alerts, alerts in parent only | Carcinogenicity (genotox and nongenotox) alerts by ISS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| Oncologic Primary Classification, alerts in parent only | Oncologic Primary Classification, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| TOX 7.7. Carcinogenicity (in vivo). TD50. Species: male or female rats | Carcinogenicity model (CAESAR) | classification | 806 | 645 | 161 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). Species: human | Carcinogenicity model (ISS) | classification | 797 | 797 | 0 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). Species: rodents | Carcinogenicity model (IRFMN-ISSCAN-CGX) | classification | 985 | 985 | 0 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). TD50. Species: male and/or female rat | Carcinogenicity model (IRFMN-Antares) | classification | 806 | 645 | 161 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) | Carcinogenicity oral classification model (IRFMN) | classification | 742 | 593 | 149 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) | Carcinogenicity oral Slope Factor model (IRFMN) | continuous | 315 | 226 | 89 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) | Carcinogenicity inhalation classification model (IRFMN) | classification | 749 | 598 | 151 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) | Carcinogenicity inhalation Slope Factor model (IRFMN) | continuous | 263 | 236 | 27 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). TD50. Species: male rat | Carcinogenicity in male rat (CORAL) | continuous | 202 | 154 | 48 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). TD50. Species: female rat | Carcinogenicity in female Rat (CORAL) | continuous | 158 | 118 | 40 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.7. Carcinogenicity (in vivo). TD50. Species: male or female rats | Carcinogenicity model (CAESAR) | classification | 806 | 645 | 161 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). Species: human | Carcinogenicity model (ISS) | classification | 797 | 797 | 0 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). Species: rodents | Carcinogenicity model (IRFMN-ISSCAN-CGX) | classification | 985 | 985 | 0 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). TD50. Species: male and/or female rat | Carcinogenicity model (IRFMN-Antares) | classification | 806 | 645 | 161 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) | Carcinogenicity oral classification model (IRFMN) | classification | 742 | 593 | 149 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) | Carcinogenicity oral Slope Factor model (IRFMN) | continuous | 315 | 226 | 89 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) | Carcinogenicity inhalation classification model (IRFMN) | classification | 749 | 598 | 151 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) | Carcinogenicity inhalation Slope Factor model (IRFMN) | continuous | 263 | 236 | 27 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). TD50. Species: male rat | Carcinogenicity in male rat (CORAL) | continuous | 202 | 154 | 48 | VEGA | |
|
| TOX 7.7. Carcinogenicity (in vivo). TD50. Species: female rat | Carcinogenicity in female Rat (CORAL) | continuous | 158 | 118 | 40 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| FDA RCA cancer male rat in vivo | FDA RCA cancer male rat (in vivo) (CASE Ultra) | classification | 1324 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer male rat in vivo | FDA RCA cancer male rat (in vivo) (Leadscope) | classification | 1324 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer female rat in vivo | FDA RCA cancer female rat (in vivo) (CASE Ultra) | classification | 1321 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer female rat in vivo | FDA RCA cancer female rat (in vivo) (Leadscope) | classification | 1321 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer rat in vivo | FDA RCA cancer rat (in vivo) (CASE Ultra) | classification | 1379 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer rat in vivo | FDA RCA cancer rat (in vivo) (Leadscope) | classification | 1379 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer male mouse in vivo | FDA RCA cancer male mouse (in vivo) (CASE Ultra) | classification | 1197 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer male mouse in vivo | FDA RCA cancer male mouse (in vivo) (Leadscope) | classification | 1197 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer female mouse in vivo | FDA RCA cancer female mouse (in vivo) (CASE Ultra) | classification | 1208 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer female mouse in vivo | FDA RCA cancer female mouse (in vivo) (Leadscope) | classification | 1208 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer mouse in vivo | FDA RCA cancer mouse (in vivo) (CASE Ultra) | classification | 1221 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer mouse in vivo | FDA RCA cancer mouse (in vivo) (Leadscope) | classification | 1221 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer rodent in vivo | FDA RCA cancer rodent (in vivo) (CASE Ultra) | classification | 1530 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| FDA RCA cancer rodent in vivo | FDA RCA cancer rodent (in vivo) (Leadscope) | classification | 1530 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Liver specific cancer in rat or mouse in vivo | Liver specific cancer in rat or mouse (in vivo) (CASE Ultra) | classification | 320 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Liver specific cancer in rat or mouse in vivo | Liver specific cancer in rat or mouse (in vivo) (Leadscope) | classification | 320 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Liver specific cancer in rat or mouse in vivo | Liver specific cancer in rat or mouse (in vivo) (SciQSAR) | classification | 320 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Carcinogenicity alerts, alerts in parent only | Carcinogenicity (genotox and nongenotox) alerts by ISS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| Oncologic Primary Classification, alerts in parent only | Oncologic Primary Classification, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| TOX 7.7. Carcinogenicity | Dataset | 6288 | AMBIT |
NOT AVAILABLE
9. ECOTOXICOLOGICAL INFORMATION
9.1.1. Short-term toxicity testing on invertebrates (preferred species Daphnia)
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Daphnia magna 48h EC50 | Daphnia magna 48h EC50 (mg/L) (Leadscope) | continuous | 626 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Daphnia magna 48h EC50 | Daphnia magna 48h EC50 (mg/L) (SciQSAR) | continuous | 626 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| ECOTOX 6.1.3. Short-term toxicity to aquatic invertebrates | Dataset | 28541 | AMBIT | |
||||
| ECOTOX 6.1.3. Short-term toxicity to aquatic invertebrate, OECD TG 202 Daphnia sp., Acute Immobilisation Test (2004 & 1984) | Daphnia Magna Acute (EC50) Toxicity model (IRFMN) | continuous | 445 | 312 | 133 | VEGA | |
|
| ECOTOX 6.1.3 Short-term toxicity to aquatic invertebrates (Daphnia immobilization). OECD TG 202 Daphnia sp., Acute Immobilisation Test | Daphnia Magna LC50 48h (EPA) | continuous | 337 | 269 | 68 | VEGA | |
|
| ECOTOX 6.1.3. Short-term toxicity to aquatic invertebrates (Daphnia immobilization). OECD TG 202 Daphnia sp., Acute Immobilisation Test (2004 & 1984) | Daphnia Magna LC50 48h (DEMETRA) | continuous | 263 | 220 | 43 | VEGA | |
|
| ECOTOX 6.1.3. Short-term toxicity to aquatic invertebrates. invertebrates (Daphnia immobilization). OECD TG 202 Daphnia sp., Acute Immobilisation Test | Daphnia Magna Acute (EC50) Toxicity model (IRFMN-Combase) | continuous | 133 | 99 | 34 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.1.3. Short-term toxicity to aquatic invertebrate, OECD TG 202 Daphnia sp., Acute Immobilisation Test (2004 & 1984) | Daphnia Magna Acute (EC50) Toxicity model (IRFMN) | continuous | 445 | 312 | 133 | VEGA | |
|
| ECOTOX 6.1.3 Short-term toxicity to aquatic invertebrates (Daphnia immobilization). OECD TG 202 Daphnia sp., Acute Immobilisation Test | Daphnia Magna LC50 48h (EPA) | continuous | 337 | 269 | 68 | VEGA | |
|
| ECOTOX 6.1.3. Short-term toxicity to aquatic invertebrates (Daphnia immobilization). OECD TG 202 Daphnia sp., Acute Immobilisation Test (2004 & 1984) | Daphnia Magna LC50 48h (DEMETRA) | continuous | 263 | 220 | 43 | VEGA | |
|
| ECOTOX 6.1.3. Short-term toxicity to aquatic invertebrates. invertebrates (Daphnia immobilization). OECD TG 202 Daphnia sp., Acute Immobilisation Test | Daphnia Magna Acute (EC50) Toxicity model (IRFMN-Combase) | continuous | 133 | 99 | 34 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Daphnia magna 48h EC50 | Daphnia magna 48h EC50 (mg/L) (Leadscope) | continuous | 626 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Daphnia magna 48h EC50 | Daphnia magna 48h EC50 (mg/L) (SciQSAR) | continuous | 626 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.1.3. Short-term toxicity to aquatic invertebrates | Dataset | 28541 | AMBIT | |
NOT AVAILABLE
9.1.2. Growth inhibition study aquatic plants (algae preferred)
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Pseudokirchneriella s. 72h EC50 | Pseudokirchneriella s. 72h EC50 (mg/L) (Leadscope) | continuous | 531 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Pseudokirchneriella s. 72h EC50 | Pseudokirchneriella s. 72h EC50 (mg/L) (SciQSAR) | continuous | 531 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| ECOTOX 6.1.5. Toxicity to aquatic algae and cyanobacteria | Dataset | 21037 | AMBIT | |
||||
| ECOTOX 6.1.5. Long-term toxicity to aquatic algae and cyanobacteria C.f. OECD TG 201 Freshwater Alga and Cyanobacteria, Growth Inhibition Test | Algae Acute (EC50) Toxicity model (IRFMN) | continuous | 315 | 252 | 63 | VEGA | |
|
| OECD TG 201 Freshwater Alga and Cyanobacteria, Growth Inhibition Test | Algae Classification Toxicity model (ProtoQSAR-Combase) | classification | 361 | 253 | 108 | VEGA | |
|
| ECOTOX 6.1.5. Long-term toxicity to aquatic algae and cyanobacteria. OECD TG 201 Freshwater Alga and Cyanobacteria, Growth Inhibition Test | Algae Acute (EC50) Toxicity model (ProtoQSAR-Combase) | continuous | 361 | 252 | 109 | VEGA | |
|
| ECOTOX 6.1.5. Long-term toxicity to aquatic algae and cyanobacteria. OECD, Test No. 201: Freshwater Alga and Cyanobacteria, Growth Inhibition Test | Algae Chronic (NOEC) Toxicity model (IRFMN) | continuous | 410 | 328 | 82 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.1.5. Long-term toxicity to aquatic algae and cyanobacteria C.f. OECD TG 201 Freshwater Alga and Cyanobacteria, Growth Inhibition Test | Algae Acute (EC50) Toxicity model (IRFMN) | continuous | 315 | 252 | 63 | VEGA | |
|
| OECD TG 201 Freshwater Alga and Cyanobacteria, Growth Inhibition Test | Algae Classification Toxicity model (ProtoQSAR-Combase) | classification | 361 | 253 | 108 | VEGA | |
|
| ECOTOX 6.1.5. Long-term toxicity to aquatic algae and cyanobacteria. OECD TG 201 Freshwater Alga and Cyanobacteria, Growth Inhibition Test | Algae Acute (EC50) Toxicity model (ProtoQSAR-Combase) | continuous | 361 | 252 | 109 | VEGA | |
|
| ECOTOX 6.1.5. Long-term toxicity to aquatic algae and cyanobacteria. OECD, Test No. 201: Freshwater Alga and Cyanobacteria, Growth Inhibition Test | Algae Chronic (NOEC) Toxicity model (IRFMN) | continuous | 410 | 328 | 82 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Pseudokirchneriella s. 72h EC50 | Pseudokirchneriella s. 72h EC50 (mg/L) (Leadscope) | continuous | 531 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Pseudokirchneriella s. 72h EC50 | Pseudokirchneriella s. 72h EC50 (mg/L) (SciQSAR) | continuous | 531 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.1.5. Toxicity to aquatic algae and cyanobacteria | Dataset | 21037 | AMBIT | |
NOT AVAILABLE
9.1.3. Short-term toxicity testing on fish: the registrant may consider long-term toxicity testing instead of short-term.
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.1.1. Short-term toxicity to fish | Dataset | 25099 | AMBIT | |||||
| EC50 (Daphnid) for Most Toxic Class | EC50 (Daphnid) for Most Toxic Class (mg/L) (EPI) | continuous | DanishQSARDatabase |
|
||||
| EC50 (Algae) for Most Toxic Class | EC50 (Algae) for Most Toxic Class (mg/L) (EPI) | continuous | DanishQSARDatabase |
|
||||
| Fathead minnow 96h LC50 (mg/L) (Leadscope) | Fathead minnow 96h LC50 (mg/L) (Leadscope) | continuous | 565 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Fathead minnow 96h LC50 (mg/L) (Leadscope) | Fathead minnow 96h LC50 (mg/L) (SciQSAR) | continuous | 565 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Fathead minnow 96h LC50 (mg/L) (Leadscope) | LC50 (Fish) for Most Toxic Class (mg/L) (EPI) | continuous | DanishQSARDatabase |
|
||||
| ECOTOX 6.1.1. Short-term toxicity to fish, OECD TG 203 “Fish, Acute Toxicity Test” (1981, 1984 & 1992) | Fish Acute (LC50) Toxicity model (IRFMN) | continuous | 331 | 264 | 67 | VEGA | |
|
| ECOTOX 6.1.1. Short-term toxicity to fish | Fish Acute (LC50) Toxicity model (NIC) | continuous | 946 | 564 | 382 | VEGA | |
|
| ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” | Fish Acute (LC50) Toxicity model (KNN-Read-Across) | continuous | 972 | 972 | 0 | VEGA | |
|
| ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” | Fish Acute (LC50) Toxicity classification (SarPy-IRFMN) | classification | 567 | 567 | 0 | VEGA | |
|
| ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” | Fish Acute (LC50) Toxicity model (IRFMN-Combase) | continuous | 88 | 66 | 22 | VEGA | |
|
| ECOTOX 6.1.1. Short-term toxicity to fish, OECD TG 203 “Fish, Acute Toxicity Test” (1981, 1984 & 1992) | Fathead Minnow LC50 96h (EPA) | continuous | 816 | 652 | 164 | VEGA | |
|
| ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” | Fathead Minnow LC50 model (KNN-IRFMN) | continuous | 602 | 602 | 0 | VEGA | |
|
| ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” | Guppy LC50 model (KNN-IRFMN) | continuous | 207 | 207 | 0 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.1.1. Short-term toxicity to fish, OECD TG 203 “Fish, Acute Toxicity Test” (1981, 1984 & 1992) | Fish Acute (LC50) Toxicity model (IRFMN) | continuous | 331 | 264 | 67 | VEGA | |
|
| ECOTOX 6.1.1. Short-term toxicity to fish | Fish Acute (LC50) Toxicity model (NIC) | continuous | 946 | 564 | 382 | VEGA | |
|
| ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” | Fish Acute (LC50) Toxicity model (KNN-Read-Across) | continuous | 972 | 972 | 0 | VEGA | |
|
| ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” | Fish Acute (LC50) Toxicity classification (SarPy-IRFMN) | classification | 567 | 567 | 0 | VEGA | |
|
| ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” | Fish Acute (LC50) Toxicity model (IRFMN-Combase) | continuous | 88 | 66 | 22 | VEGA | |
|
| ECOTOX 6.1.1. Short-term toxicity to fish, OECD TG 203 “Fish, Acute Toxicity Test” (1981, 1984 & 1992) | Fathead Minnow LC50 96h (EPA) | continuous | 816 | 652 | 164 | VEGA | |
|
| ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” | Fathead Minnow LC50 model (KNN-IRFMN) | continuous | 602 | 602 | 0 | VEGA | |
|
| ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” | Guppy LC50 model (KNN-IRFMN) | continuous | 207 | 207 | 0 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| EC50 (Daphnid) for Most Toxic Class | EC50 (Daphnid) for Most Toxic Class (mg/L) (EPI) | continuous | DanishQSARDatabase |
|
||||
| EC50 (Algae) for Most Toxic Class | EC50 (Algae) for Most Toxic Class (mg/L) (EPI) | continuous | DanishQSARDatabase |
|
||||
| Fathead minnow 96h LC50 (mg/L) (Leadscope) | Fathead minnow 96h LC50 (mg/L) (Leadscope) | continuous | 565 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Fathead minnow 96h LC50 (mg/L) (Leadscope) | Fathead minnow 96h LC50 (mg/L) (SciQSAR) | continuous | 565 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Fathead minnow 96h LC50 (mg/L) (Leadscope) | LC50 (Fish) for Most Toxic Class (mg/L) (EPI) | continuous | DanishQSARDatabase |
|
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.1.1. Short-term toxicity to fish | Dataset | 25099 | AMBIT |
NOT AVAILABLE
9.1.4. Activated sludge respiration inhibition testing
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Ecotoxicological properties: Activated Sludge, Respiration Inhibition Test (OECD 209) | Sludge Classification Toxicity model (ProtoQSAR-Combase) | classification | 94 | 60 | 34 | VEGA | |
|
| Ecotoxicological properties: Activated Sludge, Respiration Inhibition Test (OECD 209) | Sludge (EC50) Toxicity model (ProtoQSAR-Combase) | continuous | 35 | 35 | 0 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Ecotoxicological properties: Activated Sludge, Respiration Inhibition Test (OECD 209) | Sludge Classification Toxicity model (ProtoQSAR-Combase) | classification | 94 | 60 | 34 | VEGA | |
|
| Ecotoxicological properties: Activated Sludge, Respiration Inhibition Test (OECD 209) | Sludge (EC50) Toxicity model (ProtoQSAR-Combase) | continuous | 35 | 35 | 0 | VEGA | |
NOT AVAILABLE
NOT AVAILABLE
NOT AVAILABLE
9.1.5. Long-term toxicity testing on invertebrates (preferred species Daphnia)
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.1.4. Long-term toxicity to aquatic invertebrates | Dataset | 12129 | AMBIT | |||||
| OECD Test No. 211: Daphnia magna Reproduction Test (2012, 1998) | Daphnia Magna Chronic (NOEC) Toxicity model (IRFMN) | continuous | 307 | 215 | 92 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| OECD Test No. 211: Daphnia magna Reproduction Test (2012, 1998) | Daphnia Magna Chronic (NOEC) Toxicity model (IRFMN) | continuous | 307 | 215 | 92 | VEGA | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.1.4. Long-term toxicity to aquatic invertebrates | Dataset | 12129 | AMBIT |
NOT AVAILABLE
9.1.6. Long-term toxicity testing on fish
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.1.2. Long-term toxicity to fish | Dataset | 5418 | AMBIT | |||||
| ECOTOX 6.1.2. Long-term toxicity to fish - OECD, Test No. 210: Fish, Early-life Stage Toxicity Test | Fish Chronic (NOEC) Toxicity model (IRFMN) | continuous | 94 | 75 | 19 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.1.2. Long-term toxicity to fish - OECD, Test No. 210: Fish, Early-life Stage Toxicity Test | Fish Chronic (NOEC) Toxicity model (IRFMN) | continuous | 94 | 75 | 19 | VEGA | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.1.2. Long-term toxicity to fish | Dataset | 5418 | AMBIT |
NOT AVAILABLE
9.2.1.1. Ready biodegradability
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Not ready biodegradability | Not ready biodegradability (POS=Not Ready) (CASE Ultra) | classification | 735 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Not ready biodegradability | Not ready biodegradability (POS=Not Ready) (Leadscope) | classification | 735 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Not ready biodegradability | Not ready biodegradability (POS=Not Ready) (SciQSAR) | classification | 735 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Ready biodegradability | Consensus | classification | 1884 | 63 | OCHEM | |
||
| Persistence: Biodegradation. Ready/not ready biodegradability OECD 301C Modified MITI (I) Test | Ready Biodegradability model (IRFMN) v 1.0.10 | classification | 728 | 582 | 146 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Persistence: Biodegradation. Ready/not ready biodegradability OECD 301C Modified MITI (I) Test | Ready Biodegradability model (IRFMN) v 1.0.10 | classification | 728 | 582 | 146 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Not ready biodegradability | Not ready biodegradability (POS=Not Ready) (CASE Ultra) | classification | 735 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Not ready biodegradability | Not ready biodegradability (POS=Not Ready) (Leadscope) | classification | 735 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Not ready biodegradability | Not ready biodegradability (POS=Not Ready) (SciQSAR) | classification | 735 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Ready biodegradability | Consensus | classification | 1884 | 63 | OCHEM | |
9.2.1.2. Simulation testing on ultimate degradation in surface water
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.2.1. Biodegradation in water - screening tests | Dataset | 21322 | AMBIT | |||||
| ENV FATE 5.2.1. Biodegradation in water - screening test (OECD TG 309) | Persistence (water) model (IRFMN) | classification | 351 | 351 | 0 | VEGA | |
|
| ENV FATE 5.2.1. Biodegradation in water - screening test (OECD TG 309) | Persistence (water) quantitative model (IRFMN) | continuous | 223 | 178 | 45 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.2.1. Biodegradation in water - screening test (OECD TG 309) | Persistence (water) model (IRFMN) | classification | 351 | 351 | 0 | VEGA | |
|
| ENV FATE 5.2.1. Biodegradation in water - screening test (OECD TG 309) | Persistence (water) quantitative model (IRFMN) | continuous | 223 | 178 | 45 | VEGA | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.2.1. Biodegradation in water - screening tests | Dataset | 21322 | AMBIT |
NOT AVAILABLE
9.2.1.3. Soil simulation testing
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.2.3. Biodegradation in Soil | Dataset | 2342 | AMBIT | |||||
| ENV FATE 5.2.3. Biodegradation in soil (OECD TG 307) | Persistence (soil) model (IRFMN) | classification | 568 | 568 | 0 | VEGA | |
|
| ENV FATE 5.2.3. Biodegradation in soil (OECD TG 307) | Persistence (soil) quantitative model (IRFMN) | continuous | 226 | 181 | 45 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.2.3. Biodegradation in soil (OECD TG 307) | Persistence (soil) model (IRFMN) | classification | 568 | 568 | 0 | VEGA | |
|
| ENV FATE 5.2.3. Biodegradation in soil (OECD TG 307) | Persistence (soil) quantitative model (IRFMN) | continuous | 226 | 181 | 45 | VEGA | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.2.3. Biodegradation in Soil | Dataset | 2342 | AMBIT |
NOT AVAILABLE
9.2.1.4. Sediment simulation testing
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.2.2. Biodegradation in water and sediment: simulation tests | Dataset | 2709 | AMBIT | |||||
| ENV FATE 5.2.2. Biodegradation in water and sediment: simulation tests (OECD TG 308) | Persistence (sediment) model (IRFMN) | classification | 297 | 297 | 0 | VEGA | |
|
| ENV FATE 5.2.2. Biodegradation in water and sediment: simulation tests (OECD TG 308) | Persistence (sediment) quantitative model (IRFMN) | continuous | 221 | 177 | 44 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.2.2. Biodegradation in water and sediment: simulation tests (OECD TG 308) | Persistence (sediment) model (IRFMN) | classification | 297 | 297 | 0 | VEGA | |
|
| ENV FATE 5.2.2. Biodegradation in water and sediment: simulation tests (OECD TG 308) | Persistence (sediment) quantitative model (IRFMN) | continuous | 221 | 177 | 44 | VEGA | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.2.2. Biodegradation in water and sediment: simulation tests | Dataset | 2709 | AMBIT |
NOT AVAILABLE
9.2.2.1. Hydrolysis as a function of pH.
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.1.2. Hydrolysis | Dataset | 7045 | AMBIT | |||||
| Hydrolysis, Test Guideline No. 111 | Hydrolysis (IRFMN-CORAL) v. 1.0.1 | continuous | 70 | 58 | 12 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Hydrolysis, Test Guideline No. 111 | Hydrolysis (IRFMN-CORAL) v. 1.0.1 | continuous | 70 | 58 | 12 | VEGA | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.1.2. Hydrolysis | Dataset | 7045 | AMBIT |
NOT AVAILABLE
9.3. Fate and behaviour in the environment
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.3.1. Bioaccumulation: aquatic / sediment | Dataset | 15034 | AMBIT | |||||
| ENV FATE 5.3.1. Bioaccumulation: aquatic / sediment | Dataset | 15034 | AMBIT |
NOT AVAILABLE
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.3.1. Bioaccumulation: aquatic / sediment | Dataset | 15034 | AMBIT | |||||
| ENV FATE 5.3.1. Bioaccumulation: aquatic / sediment | Dataset | 15034 | AMBIT |
NOT AVAILABLE
9.3.1. Adsorption/desorption screening
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.4.1. Adsorption / Desorption | Dataset | 13386 | AMBIT | |||||
| Soil adsorption coefficient of organic compounds (KOC); ENV FATE 5.4.1. Adsorption / Desorption | KOC model (OPERA) | 729 | 729 | 0 | VEGA | |
||
| Koc from MCI | Koc from MCI (L/kg) (EPI) | continuous | DanishQSARDatabase |
|
||||
| Koc from Kow | Koc from Kow (L/kg) (EPI) | continuous | DanishQSARDatabase |
|
||||
| Log Koc from MCI | Log Koc from MCI | continuous | DanishQSARDatabase |
|
||||
| Log Koc from Kow | Log Koc from Kow | continuous | DanishQSARDatabase |
|
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Soil adsorption coefficient of organic compounds (KOC); ENV FATE 5.4.1. Adsorption / Desorption | KOC model (OPERA) | 729 | 729 | 0 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Koc from MCI | Koc from MCI (L/kg) (EPI) | continuous | DanishQSARDatabase |
|
||||
| Koc from Kow | Koc from Kow (L/kg) (EPI) | continuous | DanishQSARDatabase |
|
||||
| Log Koc from MCI | Log Koc from MCI | continuous | DanishQSARDatabase |
|
||||
| Log Koc from Kow | Log Koc from Kow | continuous | DanishQSARDatabase |
|
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ENV FATE 5.4.1. Adsorption / Desorption | Dataset | 13386 | AMBIT |
NOT AVAILABLE
9.3.2. Bioaccumulation in aquatic species, preferably fish
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| BCF | BCF (L/kg wet-wt) (EPI) | continuous | DanishQSARDatabase |
|
||||
| Log BCF | Log BCF (L/kg wet-wt) (EPI) | continuous | DanishQSARDatabase |
|
||||
| Whole Body Primary Biotransformation Fish Half-Life | Whole Body Primary Biotransformation Fish Half-Life (days) (EPI) | continuous | DanishQSARDatabase |
|
||||
| BCF Arnot-Gobas (upper trophic) Including Biotransformation | BCF Arnot-Gobas (upper trophic) Including Biotransformation (L/kg wet-wt) (EPI) | continuous | DanishQSARDatabase |
|
||||
| BCF Arnot-Gobas (upper trophic) Zero Biotransformation | BCF Arnot-Gobas (upper trophic) Zero Biotransformation (L/kg wet-wt) (EPI) | continuous | DanishQSARDatabase |
|
||||
| BAF Arnot-Gobas (upper trophic) Including Biotransformation | BAF Arnot-Gobas (upper trophic) Including Biotransformation (L/kg wet-wt) (EPI) | continuous | DanishQSARDatabase |
|
||||
| BAF Arnot-Gobas (upper trophic) Zero Biotransformation | BAF Arnot-Gobas (upper trophic) Zero Biotransformation (L/kg wet-wt) (EPI) | continuous | DanishQSARDatabase |
|
||||
| Bioaccumulation in aquatic species, preferably fish | Linear | Continuous | 179 | 59 | OCHEM | |
||
| 2.Environmental fate parameters 4. Bioconcentration 2.4.a.BCF fish | BCF model (CAESAR) | continuous | 473 | 378 | 95 | VEGA | |
|
| 2.Environmental fate parameters 2.4.a.Bioconcentration . BCF fish | BCF model (Meylan) | continuous | 662 | 516 | 146 | VEGA | |
|
| Bioconcentration: OECD 305 | BCF model (Arnot-Gobas) | continuous | 692 | 692 | 0 | VEGA | |
|
| ENV FATE 5.3.1. Bioaccumulation: aquatic | BCF model (KNN-Read-Across) | continuous | 860 | 860 | 0 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| 2.Environmental fate parameters 4. Bioconcentration 2.4.a.BCF fish | BCF model (CAESAR) | continuous | 473 | 378 | 95 | VEGA | |
|
| 2.Environmental fate parameters 2.4.a.Bioconcentration . BCF fish | BCF model (Meylan) | continuous | 662 | 516 | 146 | VEGA | |
|
| Bioconcentration: OECD 305 | BCF model (Arnot-Gobas) | continuous | 692 | 692 | 0 | VEGA | |
|
| ENV FATE 5.3.1. Bioaccumulation: aquatic | BCF model (KNN-Read-Across) | continuous | 860 | 860 | 0 | VEGA | |
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| BCF | BCF (L/kg wet-wt) (EPI) | continuous | DanishQSARDatabase |
|
||||
| Log BCF | Log BCF (L/kg wet-wt) (EPI) | continuous | DanishQSARDatabase |
|
||||
| Whole Body Primary Biotransformation Fish Half-Life | Whole Body Primary Biotransformation Fish Half-Life (days) (EPI) | continuous | DanishQSARDatabase |
|
||||
| BCF Arnot-Gobas (upper trophic) Including Biotransformation | BCF Arnot-Gobas (upper trophic) Including Biotransformation (L/kg wet-wt) (EPI) | continuous | DanishQSARDatabase |
|
||||
| BCF Arnot-Gobas (upper trophic) Zero Biotransformation | BCF Arnot-Gobas (upper trophic) Zero Biotransformation (L/kg wet-wt) (EPI) | continuous | DanishQSARDatabase |
|
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| BAF Arnot-Gobas (upper trophic) Including Biotransformation | BAF Arnot-Gobas (upper trophic) Including Biotransformation (L/kg wet-wt) (EPI) | continuous | DanishQSARDatabase |
|
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| BAF Arnot-Gobas (upper trophic) Zero Biotransformation | BAF Arnot-Gobas (upper trophic) Zero Biotransformation (L/kg wet-wt) (EPI) | continuous | DanishQSARDatabase |
|
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Bioaccumulation in aquatic species, preferably fish | Linear | Continuous | 179 | 59 | OCHEM | |
9.3.4. Further information on the environmental fate and behaviour of the substance and/or degradation products
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| T. pyriformis | ASNN | Continuous | 644 | 449 | OCHEM |
|
NOT AVAILABLE
NOT AVAILABLE
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| T. pyriformis | ASNN | Continuous | 644 | 449 | OCHEM |
|
9.4. Effects on terrestrial organisms
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.3.2. Toxicity to terrestrial arthropods | Dataset | 2270 | AMBIT | |||||
| ECOTOX 6.3.3. Toxicity to terrestrial plants | Dataset | 8926 | AMBIT |
NOT AVAILABLE
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.3.2. Toxicity to terrestrial arthropods | Dataset | 2270 | AMBIT | |||||
| ECOTOX 6.3.3. Toxicity to terrestrial plants | Dataset | 8926 | AMBIT |
NOT AVAILABLE
9.4.2. Effects on soil micro-organisms
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.3.4. Toxicity to soil microorganisms | Dataset | 5431 | AMBIT |
NOT AVAILABLE
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| ECOTOX 6.3.4. Toxicity to soil microorganisms | Dataset | 5431 | AMBIT |
NOT AVAILABLE
OUT-OF REACH ENDPOINTS
ENDOCRINE ACTIVITY MODELS
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Estrogen Receptor α binding human in vitro | Estrogen Receptor α binding (human in vitro) ALL (CASE Ultra) | classification | 802 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α binding human in vitro | Estrogen Receptor α binding (human in vitro) ALL (Leadscope) | classification | 802 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α binding human in vitro | Estrogen Receptor α binding (human in vitro) ALL (SciQSAR) | classification | 802 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α binding human in vitro | Estrogen Receptor α binding (human in vitro) Balanced (CASE Ultra) | classification | 595 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α binding human in vitro | Estrogen Receptor α binding (human in vitro) Balanced (Leadscope) | classification | 595 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α binding human in vitro | Estrogen Receptor α binding (human in vitro) Balanced (SciQSAR) | classification | 595 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α activation human in vitro | Estrogen Receptor α activation (human in vitro) (CASE Ultra) | classification | 481 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α activation human in vitro | Estrogen Receptor α activation (human in vitro) (Leadscope) | classification | 481 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α activation human in vitro | Estrogen Receptor α activation (human in vitro) (SciQSAR) | classification | 481 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor activation in vitro | Estrogen Receptor activation (in vitro, CERAPP data) (Leadscope) | classification | 1420 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Androgen Receptor inhibition human in vitro | Androgen Receptor inhibition (human in vitro) (CASE Ultra) | classification | 874 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Androgen Receptor inhibition human in vitro | Androgen Receptor inhibition (human in vitro) (Leadscope) | classification | 874 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Androgen Receptor inhibition human in vitro | Androgen Receptor inhibition (human in vitro) (SciQSAR) | classification | 874 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Androgen Receptor binding in vitro | Androgen Receptor binding (in vitro, CoMPARA data) (Leadscope) | classification | 1662 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Androgen Receptor binding in vitro | Androgen Receptor activation (in vitro, CoMPARA data) (Leadscope) | classification | 1659 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Androgen Receptor binding in vitro | Androgen Receptor inhibition (in vitro, CoMPARA data) (Leadscope) | classification | 1525 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Thyroperoxidase (TPO) inhibition rat in vitro | Thyroperoxidase (TPO) inhibition QSAR1 (rat in vitro) (Leadscope) | classification | 877 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Thyroperoxidase (TPO) inhibition rat in vitro | Thyroperoxidase (TPO) inhibition QSAR2 (rat in vitro) (Leadscope) | classification | 1519 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Sodium / iodide symporter (NIS) in vitro | Sodium / iodide symporter (NIS), higher sensitivity (Leadscope) | classification | 1002 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |||
| Sodium / iodide symporter (NIS) in vitro | Sodium / iodide symporter (NIS), higher specificity (Leadscope) | classification | 1002 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |||
| Thyroid receptor α binding human in vitro | Thyroid receptor α binding – log(IC50 in µM) (human in vitro) (CASE Ultra) | continuous | 118 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |||
| Thyroid receptor α binding human in vitro | Thyroid receptor α binding – log(IC50 in µM) (human in vitro) (Leadscope) | continuous | 118 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Thyroid receptor α binding human in vitro | Thyroid receptor α binding – log(IC50 in µM) (human in vitro) (SciQSAR) | continuous | 118 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Thyroid receptor β binding human in vitro | Thyroid receptor β binding – log(IC50 in µM) (human in vitro) (CASE Ultra) | continuous | 130 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |||
| Thyroid receptor β binding human in vitro | Thyroid receptor β binding – log(IC50 in µM) (human in vitro) (Leadscope) | continuous | 130 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Thyroid receptor β binding human in vitro | Thyroid receptor β binding – log(IC50 in µM) (human in vitro) (SciQSAR) | continuous | 130 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Pregnane X receptor binding human in vitro | Pregnane X receptor binding (human in vitro) (CASE Ultra) | classification | 631 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Pregnane X receptor binding human in vitro | Pregnane X receptor binding (human in vitro) (Leadscope) | classification | 631 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Pregnane X receptor binding human in vitro | Pregnane X receptor binding (human in vitro) (SciQSAR) | classification | 631 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Pregnane X receptor binding human in vitro | Pregnane X Receptor (PXR) Binding (Human in vitro) NEW (Leadscope) | classification | 1504 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Pregnane X Receptor (PXR) Activation Human in vitro | Pregnane X Receptor (PXR) Activation (Human in vitro) (Leadscope) | classification | 2176 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |||
| Pregnane X Receptor (PXR) Activation Human in vitro | Pregnane X Receptor (PXR) Activation (Rat in vitro) (Leadscope) | classification | 2330 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| CYP3A4 Induction Human in vitro | CYP3A4 Induction (Human in vitro) (Leadscope) | classification | 2271 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Arylhydrocarbon (AhR) Activation | Arylhydrocarbon (AhR) Activation – Rational final model (Leadscope) | classification | 4625 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Arylhydrocarbon (AhR) Activation | Arylhydrocarbon (AhR) Activation – Random final model (Leadscope) | classification | 4625 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Constitutive Androstane Receptor (CAR) activation in vitro | Constitutive Androstane Receptor (CAR) activation at max. 20 µM (Leadscope) | classification | 924 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Constitutive Androstane Receptor (CAR) activation in vitro | Constitutive Androstane Receptor (CAR) activation at max. 50 µM (Leadscope) | classification | 1903 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Constitutive Androstane Receptor (CAR) inhibition in vitro | Constitutive Androstane Receptor (CAR) inhibition at max. 20 µM (Leadscope) | classification | 1408 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Constitutive Androstane Receptor (CAR) inhibition in vitro | Constitutive Androstane Receptor (CAR) inhibition at max. 50 µM (Leadscope) | classification | 1870 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor Binding, alerts in parent only | Estrogen Receptor Binding, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| Estrogen Receptor Binding, alerts in metabolites from in vivo Rat metabolism simulator only | Estrogen Receptor Binding, alerts in metabolites from in vivo Rat metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| Estrogen Receptor Binding, alerts in metabolites from Rat liver S9 metabolism simulator only | Estrogen Receptor Binding, alerts in metabolites from Rat liver S9 metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| rtER Expert System - USEPA, alerts in parent only | rtER Expert System - USEPA, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| rtER Expert System - USEPA, alerts in metabolites from in vivo Rat metabolism simulator only | rtER Expert System - USEPA, alerts in metabolites from in vivo Rat metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| rtER Expert System - USEPA, alerts in metabolites from Rat liver S9 metabolism simulator only | rtER Expert System - USEPA, alerts in metabolites from Rat liver S9 metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
NOT AVAILABLE
| End Point | Model | Type | Dataset size | Training set size | Test set size | Cross-validation procedure | Platform | Remarks |
|---|---|---|---|---|---|---|---|---|
| Estrogen Receptor α binding human in vitro | Estrogen Receptor α binding (human in vitro) ALL (CASE Ultra) | classification | 802 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α binding human in vitro | Estrogen Receptor α binding (human in vitro) ALL (Leadscope) | classification | 802 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α binding human in vitro | Estrogen Receptor α binding (human in vitro) ALL (SciQSAR) | classification | 802 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α binding human in vitro | Estrogen Receptor α binding (human in vitro) Balanced (CASE Ultra) | classification | 595 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α binding human in vitro | Estrogen Receptor α binding (human in vitro) Balanced (Leadscope) | classification | 595 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α binding human in vitro | Estrogen Receptor α binding (human in vitro) Balanced (SciQSAR) | classification | 595 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α activation human in vitro | Estrogen Receptor α activation (human in vitro) (CASE Ultra) | classification | 481 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α activation human in vitro | Estrogen Receptor α activation (human in vitro) (Leadscope) | classification | 481 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor α activation human in vitro | Estrogen Receptor α activation (human in vitro) (SciQSAR) | classification | 481 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor activation in vitro | Estrogen Receptor activation (in vitro, CERAPP data) (Leadscope) | classification | 1420 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Androgen Receptor inhibition human in vitro | Androgen Receptor inhibition (human in vitro) (CASE Ultra) | classification | 874 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Androgen Receptor inhibition human in vitro | Androgen Receptor inhibition (human in vitro) (Leadscope) | classification | 874 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Androgen Receptor inhibition human in vitro | Androgen Receptor inhibition (human in vitro) (SciQSAR) | classification | 874 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Androgen Receptor binding in vitro | Androgen Receptor binding (in vitro, CoMPARA data) (Leadscope) | classification | 1662 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Androgen Receptor binding in vitro | Androgen Receptor activation (in vitro, CoMPARA data) (Leadscope) | classification | 1659 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Androgen Receptor binding in vitro | Androgen Receptor inhibition (in vitro, CoMPARA data) (Leadscope) | classification | 1525 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Thyroperoxidase (TPO) inhibition rat in vitro | Thyroperoxidase (TPO) inhibition QSAR1 (rat in vitro) (Leadscope) | classification | 877 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Thyroperoxidase (TPO) inhibition rat in vitro | Thyroperoxidase (TPO) inhibition QSAR2 (rat in vitro) (Leadscope) | classification | 1519 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Sodium / iodide symporter (NIS) in vitro | Sodium / iodide symporter (NIS), higher sensitivity (Leadscope) | classification | 1002 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |||
| Sodium / iodide symporter (NIS) in vitro | Sodium / iodide symporter (NIS), higher specificity (Leadscope) | classification | 1002 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |||
| Thyroid receptor α binding human in vitro | Thyroid receptor α binding – log(IC50 in µM) (human in vitro) (CASE Ultra) | continuous | 118 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |||
| Thyroid receptor α binding human in vitro | Thyroid receptor α binding – log(IC50 in µM) (human in vitro) (Leadscope) | continuous | 118 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Thyroid receptor α binding human in vitro | Thyroid receptor α binding – log(IC50 in µM) (human in vitro) (SciQSAR) | continuous | 118 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Thyroid receptor β binding human in vitro | Thyroid receptor β binding – log(IC50 in µM) (human in vitro) (CASE Ultra) | continuous | 130 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |||
| Thyroid receptor β binding human in vitro | Thyroid receptor β binding – log(IC50 in µM) (human in vitro) (Leadscope) | continuous | 130 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Thyroid receptor β binding human in vitro | Thyroid receptor β binding – log(IC50 in µM) (human in vitro) (SciQSAR) | continuous | 130 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Pregnane X receptor binding human in vitro | Pregnane X receptor binding (human in vitro) (CASE Ultra) | classification | 631 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Pregnane X receptor binding human in vitro | Pregnane X receptor binding (human in vitro) (Leadscope) | classification | 631 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Pregnane X receptor binding human in vitro | Pregnane X receptor binding (human in vitro) (SciQSAR) | classification | 631 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Pregnane X receptor binding human in vitro | Pregnane X Receptor (PXR) Binding (Human in vitro) NEW (Leadscope) | classification | 1504 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Pregnane X Receptor (PXR) Activation Human in vitro | Pregnane X Receptor (PXR) Activation (Human in vitro) (Leadscope) | classification | 2176 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |||
| Pregnane X Receptor (PXR) Activation Human in vitro | Pregnane X Receptor (PXR) Activation (Rat in vitro) (Leadscope) | classification | 2330 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| CYP3A4 Induction Human in vitro | CYP3A4 Induction (Human in vitro) (Leadscope) | classification | 2271 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Arylhydrocarbon (AhR) Activation | Arylhydrocarbon (AhR) Activation – Rational final model (Leadscope) | classification | 4625 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Arylhydrocarbon (AhR) Activation | Arylhydrocarbon (AhR) Activation – Random final model (Leadscope) | classification | 4625 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Constitutive Androstane Receptor (CAR) activation in vitro | Constitutive Androstane Receptor (CAR) activation at max. 20 µM (Leadscope) | classification | 924 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Constitutive Androstane Receptor (CAR) activation in vitro | Constitutive Androstane Receptor (CAR) activation at max. 50 µM (Leadscope) | classification | 1903 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Constitutive Androstane Receptor (CAR) inhibition in vitro | Constitutive Androstane Receptor (CAR) inhibition at max. 20 µM (Leadscope) | classification | 1408 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Constitutive Androstane Receptor (CAR) inhibition in vitro | Constitutive Androstane Receptor (CAR) inhibition at max. 50 µM (Leadscope) | classification | 1870 | 5 times 2-fold external crossvalidation | DanishQSARDatabase | |
||
| Estrogen Receptor Binding, alerts in parent only | Estrogen Receptor Binding, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| Estrogen Receptor Binding, alerts in metabolites from in vivo Rat metabolism simulator only | Estrogen Receptor Binding, alerts in metabolites from in vivo Rat metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| Estrogen Receptor Binding, alerts in metabolites from Rat liver S9 metabolism simulator only | Estrogen Receptor Binding, alerts in metabolites from Rat liver S9 metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| rtER Expert System - USEPA, alerts in parent only | rtER Expert System - USEPA, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| rtER Expert System - USEPA, alerts in metabolites from in vivo Rat metabolism simulator only | rtER Expert System - USEPA, alerts in metabolites from in vivo Rat metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
||||
| rtER Expert System - USEPA, alerts in metabolites from Rat liver S9 metabolism simulator only | rtER Expert System - USEPA, alerts in metabolites from Rat liver S9 metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) | classification | DanishQSARDatabase | |
NOT AVAILABLE
NOT AVAILABLE