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Several quantum-mechanics-based descriptors were derived for a diverse set of 48 organic compounds using AM1, PM3, HF/6-31+G, and DFT-B3LYP/6-31+G (d) level of the theory. LC50 values of acute toxicity of the compounds were correlated to the fathead minnow and predicted using calculated descriptors by employing Comprehensive Descriptors for Structural and Statistical Analysis (CODESSA) program. The heuristic method, implemented in the CODESSA program for selecting the ‘best’ regression model, was applied to a pre-selection of the most-representative descriptors by sequentially eliminating descriptors that did not satisfy a certain level of statistical criterion. First model, statistically, the most significant one has been drawn up with the help of DFT calculations in which the squared correlation coefficient R2 is 0.85, and the squared cross-validation correlation coefficient RCV2 is 0.79. Second model, which has been drawn up with the help of HF calculations, has its statistical quality very close to the DFT-based one and in this model value of R2 is 0.84 and that of RCV2 is 0.78. Third and fourth models have been drawn up with the help of AM1 and PM3 calculations, respectively. The values of R2 and RCV2 in the third case are correspondingly 0.79 and 0.66, whereas in the fourth case they are 0.78 and 0.65 respectively. Results of this study clearly demonstrate that for the calculations of descriptors in modeling of acute toxicity of organic compounds to the fathead minnow, first principal methods are much more useful than semi-empirical methods.

international journal of molecular sciences

Comparative QSTR Study Using Semi-Empirical and First Principle Methods Based Descriptors for Acute Toxicity of Diverse Organic Compounds to the Fathead Minnow