Cirino L. R., Ferreira M. M. C., “Estudo do Coeficiente de Partição Octanol-Água de Bifenilas Policloradas (PCBs) Utilizando Parâmetros Topológicos”. [“A Study of Octanol-Water Partition Coefficient of Polichlorinated Biphenyls (PCBs) Using Topological Parameters”] Quím. Nova., 26(3), 312-318 (May 2003).
[Article.]
 

Abstract.
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 used as molecules of environmental interest. Partial least squares (PLS) was used to build the regression model. Topological indices were used as molecular descriptors. Variable selectio nwas perforemed by Hierarchical Cluster Analysis (HCA). In the modeling process, the experimental (K_ow) measured for 30 PCBs by thin-layer chromatography - retention time (TLC-RT) has been used. The developed model (Q² = 0.990 and R² = 0.994) was used to estimate the log K_ow values for he 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.
 

Keywords.
Topological indices; Chemometrics; QSPR.

Keywords Plus.