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Research Article Open access CC BY 4.0

Octanol-water Partition Coefficients Determination and QSPR Study of Some 3-hydroxy Pyridine-4-one Derivatives

R. Sabet, A. Fassihi, L. Saghaie

Journal of Pharmaceutical Research International · pp. 1–15 · Published 4 Jun 2018

10.9734/JPRI/2018/41142

Abstract

The partition coefficients (Kpart, in octanol/water system) of a range of bidentate ligands containing the 3-hydroxy pyridine-4-one moiety were determined using shake flask. These derivatives were subjected to quantitative structure-property relationships (QSPR) analysis. A collection of chemometrics methods, including partial least squares combined with the genetic algorithm as variable selection method (GA-PLS), factor analysis-based multiple linear regression (FA-MLR) and principal component regression (PCR) were employed to make connections between structural parameters and logp o/w. The results revealed the significant role of constitutional parameters in the partition coefficient of the studied compounds. The most significant QSAR model, obtained by GA-PLS, could explain and predict 96% and 91% of variances in the logp o/w data.

Partition coefficient 3-Hydroxypyridine-4-one QSPR Log P.

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