QSAR study on acute toxicity of aromatic compounds to photobacterium phosphoreum

Molecular dynamics MM+ method and semiempirical method AM1 were employed to optimize and calculate 16 quantum chemical parameters of 24 aromatic compounds.The optimal parameters were screened by principal component analysis and regression analysis methods.The acute toxicity of these compounds to photobacterium phosphoreum with the above optimal parameters was used to establish the quantitative structure-activity relationship(QSAR).The statistical results indicated that the determination coefficients in the multiple linear regression and cross validation with leaving one out method were 0.83 and 0.990.The predicted values of toxicity by the QSAR model were in a good agreement with the experimental values,and the QSAR model had good stability and strong prediction ability.