Prediction of n-octanol/waterpartition coefficients of polychlorinated biphenyls by use of computer calculated molecular properties

The logarithmic n-octanol/water partition coefficients(logKow) of 139 congeners of polychlorinated biphenyls were predicted by a multilinear regression analysis. The regression equation was derived on the basis of six descriptors, molecular weight(MW), heat of formation(HoF), solvent accessible surface area(SAS), ionization potential(Ip), electron affinity(EA), and dipole moment(μ) calculated by the use of MNDO-AM1 and COSMO method in MOPAC93 revision 2 program package. The square of correlation coefficient between observed and predicted IogKow was 0.9542, and the value of F-test was 0.7857.