APPLICATION OF THE CHARACTERISTIC ROOT INDEX MODEL TO THE ESTIMATION OF N-OCTANOL WATER PARTITION-COEFFICIENTS - POLYCHLORINATED-BIPHENYLS

Abstract

The ability of the Characteristic Root Index (CRI) to predict the n-octanol/water partition coefficients (K-ow) of polychlorinated biphenyls (PCBs) has been demonstrated. The CRI for 58 congeners were calculated from the roots of the characteristic polynomial obtained from a square matrix comprising all possible orders of valence connectivity index - except zero order - for a congener as the entry. The correlation proposed for the estimation of K-ow of PCBs based on the CRI model contains only one variable and predicts log K-ow with high regression coefficient (r=0.998) and may be regarded satisfactory for environmental applications.