QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS FOR AQUEOUS SOLUBILITIES AND HENRYS LAW CONSTANTS OF POLYCHLORINATED-BIPHENYLS

Quantitative structure-property relationship (QSPR) models have been developed which accurately calculate the congener-specific aqueous solubilities (S) and Henry's Law constants (HLCs) of polychlorinated biphenyls (PCBs). QSPRs were generated based on molecular models which were sensitive to slight changes in chemical structure. PCB aqueous solubilities were found to be a function of total surface area, melting point, and third shadow area. Observed HLCs were a function of the second moment of inertia, path-four connectivity index, path-three kappa-index, and the second and third principal polarizabilities. These newly developed models agree well with other model predictions and expand, as well as complement, previous approaches because the new models are capable of accurately calculating S and HLC for structurally similar PCB congeners. Results from this work provide a better understanding of the chemical and structural characteristics governing the solubility of hydrophobic compounds.