Estimation of n‐octanol/water Partition Coefficients (Kow) of all PCB Congeners by Ab initio and a Cl Substitution Position Method

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Abstract
Optimized calculation of 209 PCBs was carried out at B3LYP/6‐31G* level in Gaussian98 program to obtain their structural parameters. It was found there is significant correlation between the Cl substitution position and some structural parameters such as α (r2=0.9972), EHOMO (r2=0.8874) etc. Consequently the numbers of Cl substitution positions (N) were taken as theoretical descriptors to establish the novel QSPR model for predicting n‐octanol/water partition coefficients (logKow) of all PCB congeners, which can be used directly without computation of their complex structural and thermodynamic parameters. The new model achieved in this work contains three variables, of which r2=0.9497 and q2=0.9465. In addition, the variation inflation factors (VIF) of variables in the present model are all less than 5.0, suggesting high accuracy of the logKow predicting model. And the results of cross‐validation test and method validation (r2=0.9640 and q2=0.9606) also showed the models of this study exhibited optimum stability, convenience for use and better predictive power than that from AM1 method.

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