Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/23514
Type: Artigo de periódico
Title: Estudo do coeficiente de partição octanol-água de bifenilas policloradas (PCBs) utilizando parâmetros topológicos
Title Alternative: A study of octanol/water partition coefficient of polychlorinated biphenyls (PCBs) using topological indices
Author: Silva, Lucicleide Ribeiro da
Ferreira, Márcia M. C.
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 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.
Subject: topological indices
chemometrics
QSPR
Editor: Sociedade Brasileira de Química
Rights: aberto
Identifier DOI: 10.1590/S0100-40422003000300005
Address: http://dx.doi.org/10.1590/S0100-40422003000300005
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422003000300005
Date Issue: 1-May-2003
Appears in Collections:Unicamp - Artigos e Outros Documentos

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