Estudo do coeficiente de partição octanol-água de bifenilas policloradas (PCBs) utilizando parâmetros topológicos

Química Nova

Lucicleide Ribeiro Da Silva²  Márcia M. C. Ferreira¹ 

[1] ,Universidade Federal de Juiz de Fora Instituto de Ciências Exatas Departamento de QuímicaJuiz de Fora MG

关键词: topological indices;    chemometrics;    QSPR;   

DOI  :  10.1590/S0100-40422003000300005

来源: SciELO

【 摘 要 】

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-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 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.

【 授权许可】

CC BY-NC   
 All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License