CORRELATION OF AQUEOUS SOLUBILITY AND OCTANOL-WATER PARTITION-COEFFICIENT BASED ON MOLECULAR-STRUCTURE

Correlations have been proposed for prediction of aqueous solubility and octanol-water partition coefficients for halogenated benzenes, polycyclic aromatic hydrocarbons and polychlorinated biphenyls from first order molecular connectivity. Molecular connectivity can be easily calculated solely from molecular structure of the compound. Correlation contains only one variable and predicts aqueous solubility for these three groups of compounds with reasonable accuracy extending over nine orders of magnitude. The observed percent standard deviations in log aqueous solubility and log partition coefficients are 9.4 and 4.2 respectively. The correlation with a correction term for solids did not offer any significant advantage over the situation without a correction term.