QSPR/QSAR Study on Solubility and Acute Toxicity to Photobacterium Phosphoreum of Substituted Anilines

The water solubility (-lgS(w)) and acute toxicity (-lgEC(50)) to Photobacterium Phosphoreum of 17 substituted anilines were determined. And then optimized calculation of these compounds was carried out at B3LYP/6-311G** level in Gaussian 03 program. Afterwards the obtained structural and thermodynamic parameters were taken as theoretical descriptors to establish the novel quantitative structure-property/activity relationship (QSPR/QSAR) models for predicting -lgS(w) and -lgEC(50) of substituted anilines, in which the conventional correlation coefficients (R(2)) are 0.975 and 0.981, respectively. The two models were further validated by variance inflation factors (VIF) and West. And the results of cross-validation also show the models of this study exhibit optimum stability and better predictive power, which can be used to predict -lgS(w) and -lgEC(50) of substituted anilines effectively.