Appendix - In silico predictions for categorisation
Use information on this page to help you complete steps 4.4 and 5.4 to work out the human health hazard characteristics and environment hazard characteristics of your introduction.
These tables are an overview on which human health and environment hazard characteristics have in silico options, and which in silico options are appropriate.
In silico models for human health hazard characteristics
| In silico model | Acute toxicity | Skin irritation / Skin corrosion | Eye damage / Eye irritation | Skin sensitisation | Respiratory sensitisation | Genetic toxicity |
|---|---|---|---|---|---|---|
| OECD QSAR Toolbox | Yes | Yes | Yes | Yes | Yes | Yes |
| VEGA QSAR | - | - | - | Yes | - | Yes |
| Danish EPA QSAR Database | Yes | Yes | - | Yes | Yes | Yes |
| T.E.S.T. | Yes | - | - | - | - | Yes |
| ToxTree | - | Yes | Yes | Yes | Yes (as protein binding alerts) | Yes |
| Derek Nexus | - | Yes | Yes | Yes | Yes | Yes |
| Sarah Nexus | - | - | - | - | - | Yes |
| OASIS-TIMES | Yes | Yes | Yes | Yes | - | Yes |
| Chemtunes | Yes | - | - | Yes | - | Yes |
| Case ULTRA | Yes | Yes | Yes | Yes | - | Yes |
| ADMET Predictor | - | - | - | Yes | Yes | Yes |
| Biovia Discovery Studio (TOPKAT) | Yes | Yes | Yes | Yes | - | Yes |
| ACD Percepta | Yes | Yes | Yes | - | - | Yes |
| Hazard Expert | - | - | - | - | - | Yes |
| Cheminformatics Tool Kit | Yes | Yes | Yes | Yes | - | Yes |
| Toxread | - | - | - | - | - | Yes |
| PaDEL-DDPredictor | - | Yes | Yes | - | - | - |
| Tox21 | - | - | - | Yes | - | - |
In silico models for environment hazard characteristics
| In silico model | Acute aquatic toxicity | Chronic aquatic toxicity | Persistence (as a function of half-life) | Bioaccumulation (as a function of Log Kow) |
|---|---|---|---|---|
| ECOSAR | Yes | - | - | - |
| EPI Suite | - | - | Yes | - |
| KOWWIN | - | - | - | Yes |