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Estimation of toxicity using a Java based software tool
MARTIN, T. M., P. F. HARTEN, R. VENKATAPATHY, AND D. M. YOUNG. Estimation of toxicity using a Java based software tool. Presented at 13th International Workshop on QSARs in the Environmental Sciences, Syracuse, NY, June 08 - 12, 2008.
To inform the public
A software tool has been developed that will allow a 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.