Chromatographic Retention Modeling of Alkylazoles by QSRR Approach

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Abstract

The Quantitative Structure Retention Relationship (QSRR) approach has been applied to model the gas chromatographic retention of 16 alkyloxazoles and 16 alkylthiazoles on three capillary columns with different polarities. The potential of the Charge-related Topological Index (CTI) developed by one of the authors (I.B.) was investigated as a descriptor in QSRR linear multivariate regressions. Calculated values of atomic charges and the indication of the presence of substitutions in different positions in the solute structures are used to generate regressions. Analysis of the equations derived proves their ability to describe and evaluate the participants in the chromatographic separation process. The present quantitative characterization of the chromatographic retention of alkylazoles shows the potentials of deriving QSRR models to exhibit the retention intermolecular interactions.

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