Abstract
AbstractThe quantitative structure toxicity relationship (QSTR) models of 89 alcohol derivatives have been made with the help of quantum chemical and topological descriptors. The molecular modeling and geometry optimization have been carried out with CAChe pro software. The calculations of quantum chemical descriptors have been done by MOPAC 2002 of topological descriptors by Dragon software. The study indicates that quantum chemical descriptors better predict the toxicity of amino, halogenated and unsaturated alcohol derivatives, while toxicity of acetylenic, diols, and saturated alcohol derivatives are better predicted by topological descriptors as indicated by correlation coefficient and cross validation coefficient (rCVˆ2) values of the QSTR models. The predicted toxicity (PT) values obtained by these QSTR models are close to observed toxicity. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
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