PREDICTION OF AQUEOUS SOLUBILITY COEFFICIENTS OF POLYCHLORINATED-BIPHENYLS BY USE OF COMPUTER-CALCULATED MOLECULAR-PROPERTIES

The logarithmic aqueous solubility coefficients (logS) of 136 congener s of polychlorinated biphenyls known as environmental contaminants wer e predicted by a multilinear regression analysis. The regression equat ion was derived on the Basis of six descriptors, molecular weight (M), heat of formation (Delta H-f), solvent accessible surface area (SAS), ionization potential (I), electron affinity (A), and dipole moment (m u) calculated using the MNDO-AM1 and COSMO Methods in the MOPAC93 Rev. 2 Program package. The square of correlation coefficient between obser ved and predicted logS was 0.9610, standard regression error was 0.225 0, and the result of the F-test was 0.8174. (C) 1998 Elsevier Science Ltd.