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Altaf Hussain Pandith and Nasarul Islam Comparative assessment of QSTR models based on density functional, hartree–fock, AM1, and PM3 methods for acute toxicity of aliphatic compounds toward Vibrio fischeri International Journal of Quantum Chemistry 113

Version of Record online: 17 APR 2012 | DOI: 10.1002/qua.24133

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Quantitative-structure-toxicity relationship (QSTR) models are used to predict the toxicity of chemical compounds toward various types of biological systems. This allows researchers to save human and financial resources in in vitro testing of toxicity of a large number of new chemical compounds of unknown toxicity. This article evaluates the comparative efficiency of different theoretical methods in formulating the QSTR model equations for predicting acute toxicity of different classes of aliphatic compounds toward Vibrio fischeri bacteria

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