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

2002; Brazilian Chemical Society; Volume: 25; Issue: 6b Linguagem: Inglês

10.1590/s0100-40422002000700003

ISSN

1678-7064

Autores

Edilson Grünheidt Borges, Yuji Takahata,

Tópico(s)

Water Quality Monitoring and Analysis

Resumo

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.

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