Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/23509
Type: Artigo de periódico
Title: Estudo QSPR sobre os coeficientes de partição: descritores mecânico-quânticos e análise multivariada
Title Alternative: QSPR study on partition coefficients: quantum-mechanical descriptors and multivariate analysis
Author: Borges, Edilson Grünheidt
Takahata, Yuji
Abstract: Quantum chemistry and multivariate analysis were used to estimate the partition coefficients between n-octanol and water for a serie of 188 compounds, with the values of the q 2 until 0.86 for crossvalidation test. The quantum-mechanical descriptors are obtained with ab initio calculation, using the solvation effects of the Polarizable Continuum Method. Two different Hartree-Fock bases were used, and two different ways for simulating solvent cavity formation. The results for each of the cases were analised, and each methodology proposed is indicated for particular case.
Subject: partial least squares
aquatic polutants
log P
Editor: Sociedade Brasileira de Química
Rights: aberto
Identifier DOI: 10.1590/S0100-40422002000700003
Address: http://dx.doi.org/10.1590/S0100-40422002000700003
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422002000700003
Date Issue: 1-Dec-2002
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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