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

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

dc.creatorSilva, Lucicleide Ribeiro da
dc.creatorFerreira, Márcia M. C.
dc.date2003-05-01
dc.date2014-07-17T14:50:37Z
dc.date2015-11-26T11:47:13Z
dc.date2014-07-17T14:50:37Z
dc.date2015-11-26T11:47:13Z
dc.date.accessioned2018-03-28T20:50:50Z
dc.date.available2018-03-28T20:50:50Z
dc.identifierQuímica Nova. Sociedade Brasileira de Química, v. 26, n. 3, p. 312-318, 2003.
dc.identifier0100-4042
dc.identifierS0100-40422003000300005
dc.identifier10.1590/S0100-40422003000300005
dc.identifierhttp://dx.doi.org/10.1590/S0100-40422003000300005
dc.identifierhttp://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422003000300005
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/23514
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/23514
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1236290
dc.descriptionA 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.
dc.description312
dc.description318
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.languagept
dc.publisherSociedade Brasileira de Química
dc.relationQuímica Nova
dc.rightsaberto
dc.sourceSciELO
dc.subjecttopological indices
dc.subjectchemometrics
dc.subjectQSPR
dc.titleEstudo do coeficiente de partição octanol-água de bifenilas policloradas (PCBs) utilizando parâmetros topológicos
dc.titleA study of octanol/water partition coefficient of polychlorinated biphenyls (PCBs) using topological indices
dc.typeArtículos de revistas


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