Chemometric study of the retention mechanism on butyl column: effect and relation of pH and pKa

doi:10.3724/SP.J.1123.2015.06037

Abstract

Abstract:

Reversed phase chromatographic separations are optimized for analytes containing ionizable groups by adjustment of pH of mobile phases. As it seems the pK_a values of compounds affect their retention because of the variety in their solvation. However, it is of stressful need to predict their behavior taking into account also a series of other parameters. This work focuses on the development of ten different models, using partial least squares regression, which will identify and quantify the impact of several factors in the chromatographic behavior of 104 analytes. The combined effect of their numerous characteristics is obvious since along with pH (at 2.3 and 6.2), factors such as lipophilicity, molecular volume, polar surface area and the presence of specific moieties in their structures are not diminished. On the contrary, they work increasing or counterbalancing several effects on the retention time. The models compiled can be applied to predict with reliability (R²>0.865 and Q²>0.777) the behavior of unknown drugs.

Key words: butyl column, ionization percentage, pK_a, partial least squares regression

CLC Number:

O658

KOUSKOURA Maria G, MITANI Constantina V, MARKOPOULOU Catherine K. Chemometric study of the retention mechanism on butyl column: effect and relation of pH and pK_a[J]. Chinese Journal of Chromatography, 2015, 33(12): 1274-1286.

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Chemometric study of the retention mechanism on butyl column: effect and relation of pH and pK_a

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