Prediction of aqueous solubility for 209 polychlorinated diphenyl ethers from molecular structural parameters by DFT method

Optimized calculations of 209 polychlorinated diphenyl ethers (PCDEs) and diphenyl ethers were carried out at the B3LYP/6-31G* level with the Gaussian 98 program. Based on the theoretical linear solvation energy relationship (TLSER) model, the obtained structural parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting aqueous solubility (-lgS(w)) of PCDEs. The model obtained in this work contains two variables: mean molecular polarizability (alpha) and the most positive partial charge on a hydrogen atom (qH(+)), of which R-2 = 0.9606 and SD = 0.32. And the results of cross-validation test also show that the model exhibits optimum stability and better predictive power. Moreover, the predictive power of the new model is better than that of MCIs method.