Appendix - In silico predictions for categorisation

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 modelAcute toxicitySkin irritation / Skin corrosionEye damage / Eye irritationSkin sensitisationRespiratory sensitisationGenetic toxicity
OECD QSAR ToolboxYesYesYesYesYesYes
VEGA QSAR---Yes-Yes
Danish EPA QSAR DatabaseYesYes-YesYesYes
T.E.S.T.Yes----Yes
ToxTree-YesYesYesYes (as protein binding alerts)Yes
Derek Nexus-YesYesYesYesYes
Sarah Nexus-----Yes
OASIS-TIMESYesYesYesYes-Yes
ChemtunesYes--Yes-Yes
Case ULTRAYesYesYesYes-Yes
ADMET Predictor---YesYesYes
Biovia Discovery Studio (TOPKAT)YesYesYesYes-Yes
ACD PerceptaYesYesYes--Yes
Hazard Expert-----Yes
Cheminformatics Tool KitYesYesYesYes-Yes
Toxread-----Yes
PaDEL-DDPredictor-YesYes---
Tox21---Yes--
iSafeRat® Desktop--Yes---

In silico models for environment hazard characteristics

In silico modelAcute aquatic toxicityChronic aquatic toxicityPersistence (as a function of half-life)Bioaccumulation (as a function of Log Kow)
ECOSARYes---
EPI Suite--Yes-
KOWWIN---Yes
OASIS-CATALOGICYes-YesYes
iSafeRat® DesktopYes--Yes

 

 

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.