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ToxPredictor: a Toxicity Estimation Software Tool
Citation:
MARTIN, T. M. ToxPredictor: a Toxicity Estimation Software Tool. Presented at 2008 EPA Science Forum, Washington, DC, May 20 - 22, 2008.
Impact/Purpose:
To inform the public.
Description:
The Computational Toxicology Team within the National Risk Management Research Laboratory has developed a software tool that will allow the user to estimate the toxicity for a variety of endpoints (such as acute aquatic toxicity). The software tool is coded in Java and can be accessed using a web browser (or alternatively downloaded and ran as a stand alone application). The user will simply input a chemical to be evaluated by drawing it in a 2-D chemical sketcher window, entering a SMILES string, or entering a CAS number. Once a user has entered a chemical, they can then estimate the toxicity values using several different QSAR approaches including hierarchical clustering, group contribution, and traditional multilinear regression approaches. The prediction results are displayed as a series of web pages which make the details of the calculations transparent.