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

Quimica nova

Ferreira, Márcia M. C.¹  Silva, Lucicleide Ribeiro da² 

[1] Universidade Estadual de Campinas, Campinas;Universidade Federal de Juiz de Fora, Juiz de Fora

关键词: topological indices;    chemometrics;    QSPR.;   

DOI  :  10.1590/S0100-40422003000300005

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

A modelbased on chemical structure was developed for the accurate prediction of octanol/waterpartition coefficient (KOW) of polychlorinated biphenyls (PCBs),which are molecules of environmental interest. Partial least squares (PLS) wasused to build the regression model. Topological indices were used as moleculardescriptors. Variable selection was performed by Hierarchical Cluster Analysis(HCA). In the modeling process, the experimental KOW measured for30 PCBs by thin-layer chromatography - retention time (TLC-RT) has beenused. The developed model (Q2 = 0,990 and r2 = 0,994)was used to estimate the log KOW values for the 179 PCB congenerswhose KOW data have not yet been measured by TLC-RT method. The resultsshowed that topological indices can be very useful to predict the KOW.

【 授权许可】

CC BY