Hydrogen-bonding effects on correlation analysis of n-octanol/water partition coefficients and molecular properties for chlorinated phenols

Relationship between n-octanol/mater partition coefficient(Kow) and molecular properties related to the partitioning behavior is investigated for chlorinated phenols known as environmental contaminants. In this case a high correlation result is obtained by using the multilinear regression analysis method associated with molecular parameters for hydrogen-bonding properties of chlorinated phenols. These parameters are derived by theoretical consideration on the inter- and intra-molecular hydrogen-bonding abilities of hydroxyl group contained in chlorinated phenols. This analysis method can be used as a modified method to take account of not only the hydrophobic but also the non-hydrophobic or hydrogen-bonding effects on logKow.