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

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.