Oxford Molecular Group offers TopKat, a toxicity assessment application.
Please check it out at http://www.oxmol.com/software/topkat/. In summary,
TOPKAT is a software-based system which computes and automatically validates
assessments of toxic and environmental effects of chemicals solely from
molecular structure. TOPKAT employs robust and cross-validated Quantitative
Structure Toxicity Relationship (QSTR) models for assessing various measures
of toxicity. For more information, please contact rhellmer at oxmol.com or
mailto:sales at oxmol.com