有機化学: 現在の研究
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概要

Theoretical Descriptor for the Correlation of the Fish Embryo Toxicity test (FET) By QSAR Model of LC50

Jining L, Deling F, Lei W, Linjun Z and Lili S

Quantitative structure–toxicity relationships were developed for the prediction of the fish embryo toxicity test using the CODESSA treatment, based on the linear heuristic method (HM) and support vector machines (SVM). Each kind of compound was represented by several calculated structural descriptors, derived for a diverse set of 97 compounds using DFT- B3LYP/6-31+G (d) level of the theory. A six-parameter correlation was found for the 97 compounds. In the HM method, the value of square of the correlation coefficient r2 is 0.8142, s2 is 0.0380, in the SVM method, the value of the r2 is 0.7105 and s2 is 0.0604. The HM model may be used for prediction of toxicity, safety and risk assessment of chemicals to achieve better ecotoxicological management.