Estudo QSPR sobre os coeficientes de partição: descritores mecânico-quânticos e análise multivariada

Edilson Grünheidt Borges; Yuji Takahata

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(Reference retrieved automatically from SciELO through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

QSPR study on partition coefficients: quantum-mechanical descriptors and multivariate analysis

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Author(s):	Edilson Grünheidt Borges ^[1] ; Yuji Takahata ^[2] Total Authors: 2
Affiliation:	^[1] Universidade Estadual de Campinas. Instituto de Química ^[2] Universidade Estadual de Campinas. Instituto de Química Total Affiliations: 2
Document type:	Journal article
Source:	Química Nova; v. 25, p. 1061-1066, 2002-12-00.
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. (AU)

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