A study of octanol/water partition coefficient of polychlorinated biphenyls (PCBs) using topological indices.

A STUDY OF OCTANOL/WATER PARTITION COEFFICIENT OF POLYCHLORINATED BIPHENYLS (PCBs) USING TOPOLOGICAL INDICES. A model based on chemical structure was developed for the accurate prediction of octanol/water partition coefficient (K-OW) of polychlorinated biphenyls (PCBs), which are molecules of environmental interest. Partial least squares (PLS) was used to build the regression model. Topological indices were used as molecular descriptors. Variable selection was performed by Hierarchical Cluster Analysis (HCA). In the modeling process, the experimental K-OW measured for 30 PCBs by thin-laver chromotography - retention time (TLC-RT) has been used. The developed model (Q(2) = 0,990 and r(2) = 0,994) was used to estimate the log K-OW values for the 179 PCB congeners whose K-OW data have not yet been measured by TLC-RT method. The results showed that topological indices can be very useful to predict the K-OW.