QSAR Study on Acute Toxicity of Substituted Aromatic Compounds to Photobacterium Phosphoreum

This QSAR study relates to the structure of 38 sorts of substituted aromatic compounds,in which a set of five descriptors were chosen by using the variable selection method of genetic algorithm.The five descriptors were used to establish the QSAR of the acute toxicity of substituted aromatic compounds to photobacterium phosphoreum by multiple linear regression and support vector machine.The statistical results indicate that the multiple correlation coefficient and cross validation using leave-one-out were 0.988,0.979 and 0.991,0.981,respectively.To validate the predictive power of the resulting models,external validation multiple correlation coefficient and cross validation were 0.913,0.904 and 0.924,0.906,respectively.Compared with pertinent literature,the QSAR models have more favorable estimation stability and better prediction power.