ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Theoretical interpretation of interphase partition of the series of polychlorinated biphenyls

S. Miertuš and V. Jakuš

Department of Analytical Chemistry, Faculty of Chemical Technology, Slovak Technical University, CS-81237 Bratislava

Abstract: For the series of 15 derivatives of polychlorinated biphenyls the Gibbs energies of solvation-∆G in water and octanol were calculated using the polarizable continuum method. Using these values the Gibbs energies of interphase partition-∆G_part were expressed which then were correlated with experimental constants of log P. The statistically significant correlation equations between the calculated and experimental data have been obtained indicating that the used method describes qualitatively correctly the physical nature of the studied properties of substances. On the basis of ∆G_part calcualtions, by this procedure it is at the same time possible to predict the log P values for those PCB derivatives for which these values are not known.

Full paper in Portable Document Format: 446a793.pdf

Chemical Papers 44 (6) 793–804 (1990)