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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

 

 

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