Quantitative structure-retention relationships for gas chromatographic retention indices of alkylbenzenes with molecular graph descriptors

SAR and QSAR in Environmental Research
O IvanciucA T Balaban

Abstract

Quantitative structure-retention relationships (QSRR) represent statistical models that quantify the connection between the molecular structure and the chromatographic retention indices of organic compounds, allowing the prediction of retention indices of novel, not yet synthesized compounds, solely from their structural descriptors. Using multiple linear regression, QSRR models for the gas chromatographic Kováts retention indices of 129 alkylbenzenes are generated using molecular graph descriptors. The correlational ability of structural descriptors computed from 10 molecular matrices is investigated, showing that the novel reciprocal matrices give numerical indices with improved correlational ability. A QSRR equation with 5 graph descriptors gives the best calibration and prediction results, demonstrating the usefulness of the molecular graph descriptors in modeling chromatographic retention parameters. The sequential orthogonalization of descriptors suggests simpler QSRR models by eliminating redundant structural information.

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Citations

May 24, 2008·Bioinorganic Chemistry and Applications·Zhu Zhi-FeiMa Yan-He
Nov 8, 2001·SAR and QSAR in Environmental Research·O IvanciucD Cabrol-Bass
May 15, 2007·Journal of Chromatography. a·Károly Héberger
Mar 23, 2004·Journal of Chemical Information and Computer Sciences·Matevz PompeClint D Samuel

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