QSPR models of boiling point, octanol-water partition coefficient and retention time index of polycyclic aromatic hydrocarbons

dc.creatorRibeiro, FAD
dc.creatorFerreira, MMC
dc.date2003
dc.date47058
dc.date2014-11-17T23:28:18Z
dc.date2015-11-26T16:47:40Z
dc.date2014-11-17T23:28:18Z
dc.date2015-11-26T16:47:40Z
dc.date.accessioned2018-03-28T23:33:51Z
dc.date.available2018-03-28T23:33:51Z
dc.identifierJournal Of Molecular Structure-theochem. Elsevier Science Bv, v. 663, n. 41699, n. 109, n. 126, 2003.
dc.identifier0166-1280
dc.identifierWOS:000186954200015
dc.identifier10.1016/j.theochem.2003.08.107
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/58519
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/58519
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/58519
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1274922
dc.descriptionA Quantitative Structure-Property Relationship (QSPR) analysis and study of polycyclic aromatic hydrocarbons (PAHs) is presented. Three physicochemical properties related to their environmental impact are studied: boiling point (bp), octanol-water partition coefficient (log K-ow) and retention time index (RI) for reversed-phase liquid chromatography analysis. The geometry of all PAHs were optimized by the semi-empirical method AMI and used to calculate thermodynamic, electronic, steric and topological descriptors: HOMO and LUMO energies and the GAP between them, molecular hardness, polarizability, atomic charges, connectivity index, volume and surface area among others. After variable selection, principal component regression (PCR) and partial least squares (PLS) with leave-one-out crossvalidation were used for building the regression models. The regression coefficients obtained for the models were 0.995 (PCR and PLS) for bp, 0.975 (PCR) and 0.976 (PLS) for log K-ow, and 0.898 (PCR and PLS) for RI. Finally, the models were used to predict these properties for those compounds for which experimental measurements are still unknown. (C) 2003 Elsevier B.V. All rights reserved.
dc.description663
dc.description41699
dc.description109
dc.description126
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationJournal Of Molecular Structure-theochem
dc.relationTheochem-J. Mol. Struct.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectpolycyclic aromatic hydrocarbons
dc.subjectprincipal component regression
dc.subjectpartial least squares
dc.subjectmolecular descriptors
dc.subjectAM1
dc.subjectWHIM-3D
dc.subjectphysicochemical properties
dc.subjectMolecular Descriptors
dc.subjectPrediction
dc.subjectToxicity
dc.subjectPolar
dc.subjectQsar
dc.subjectRegression
dc.subjectPollutants
dc.titleQSPR models of boiling point, octanol-water partition coefficient and retention time index of polycyclic aromatic hydrocarbons
dc.typeArtículos de revistas


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