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

Abstract

Recebido em 20/6/01; aceito em 17/6/01 QSPR STUDY ON PARTITION COEFFICIENTS: QUANTUM-MECHANICAL DESCRIPTORS AND MULTIVARIATE ANALYSIS. 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.