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

Química Nova

Ferreira, Márcia M. C.¹  Universidade Federal de Juiz de Fora, Juiz de Fora¹  Silva, Lucicleide Ribeiro da¹  Universidade Estadual de Campinas, Campinas¹ 

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 model based on chemical structure was developed for the accurate prediction of octanol/water partition coefficient (KOW) 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 KOW 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 KOW values for the 179 PCB congeners whose KOW data have not yet been measured by TLC-RT method. The results showed that topological indices can be very useful to predict the KOW.

【 授权许可】

Unknown