<abstract xmlns="http://www.w3.org/1999/xhtml"><p>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.</p></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.

Chromatographic Retention Modeling of Alkylazoles by QSRR Approach

Faculty of Natural Sciences, Department of Chemistry

“Konstantin Preslavsky” University of Shumen

Acta Scientifica Naturalis

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

{"article-title":"Chromatographic Retention Modeling of Alkylazoles by QSRR Approach"}

The Quantitative Structure Retention Relationship (QSRR) approach has been applied to model the gas chromatographic retention of 16 alkyloxazoles and 16...

Chromatographic Retention Modeling of Alkylazoles by QSRR Approach

Publicado en línea: 07 dic 2018

Páginas: 77 - 89

Recibido: 01 sept 2018

Aceptado: 01 nov 2018

DOI: https://doi.org/10.2478/asn-2018-0023

Palabras clave
alkyazoles, molecular indices, QSRR, retention modeling

© 2018 M. N. Moskovkina et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Chromatographic Retention Modeling of Alkylazoles by QSRR Approach

Publicado en línea: 07 dic 2018

Páginas: 77 - 89

Recibido: 01 sept 2018

Aceptado: 01 nov 2018

DOI: https://doi.org/10.2478/asn-2018-0023

Palabras clavealkyazoles, molecular indices, QSRR, retention modeling

© 2018 M. N. Moskovkina et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Palabras clave
alkyazoles, molecular indices, QSRR, retention modeling