Studies of n-Octanol/water Partition Coefficients (IgKow) for Organophosphate Compounds by Density Functional Theory

摘要

Optimized calculation of 35 dialkyl phenyl phosphate compounds (OPs) was carried out at the B3LYP/6-31G* level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship (TLSER) model, the obtained parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting n-octanol/water partition coefficients (IgKow) of OPs. The new model achieved in this work contains three variables, i.e., molecular volume (Vm),dipole moment of the molecules (μ) and enthalpy (H0). For this model, R2 = 0.9167 and SD = 0.31 at large t values. In addition, the variation inflation factors (VIF) of variables are all close to 1.0,suggesting high accuracy of the predicting model. And the results of cross-validation test (q2 =0.8993) and method validation also showed the model of this study exhibited optimum stability and better predictive power than that from semi-empirical method. The model achieved can be used to predict lgKow of congeneric compounds.