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Type: Artigo de periódico
Title: QSPR models of boiling point, octanol-water partition coefficient and retention time index of polycyclic aromatic hydrocarbons
Author: Ribeiro, FAD
Ferreira, MMC
Abstract: A 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.
Subject: polycyclic aromatic hydrocarbons
principal component regression
partial least squares
molecular descriptors
physicochemical properties
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.theochem.2003.08.107
Date Issue: 2003
Appears in Collections:Unicamp - Artigos e Outros Documentos

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