Quantitative Structure Property Relationship (QSPR) Studies of N-octanol / Water Partion Coeffcient for Polychlorinated Biphenyls (PCBS) Using Physiochemical and Topological Indices

摘要

The logarithmic n-octanol /water partition coefficient (log K_(ow) is a very important property which is concerned with the water-solubility, bio concentration factor, toxicity and soil absorption coefficient of organic compounds. Quantitative structure-property relationship (QSPR) models for log K_(ow) of 133 polychlorinated biphenyls (PCBs) was examined using multiple linear regression analysis (MLR) followed by their statistical evaluation in the present study. In order to indicate the influence of different molecular descriptors on log K_(ow) values and understand the importance of structural features, affecting the experimental values, a set of physiochemical and topological parameters (especially Balaban and related index)were taken into consideration. After series of regression using mono, bi, tri tetra and penta parametric models, a penta parametric model was with R~2 0.9401 was chosen to be the best to model the log K_(ow) The obtained model was also judged through the cross validated parameters.