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Open AccessArticle

Characterisation of Gas-Chromatographic Poly(Siloxane) Stationary Phases by Theoretical Molecular Descriptors and Prediction of McReynolds Constants

Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell’Aquila, Via Vetoio, Coppito, 67100 L’Aquila, Italy
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Int. J. Mol. Sci. 2019, 20(9), 2120; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms20092120
Received: 20 March 2019 / Revised: 23 April 2019 / Accepted: 25 April 2019 / Published: 29 April 2019
(This article belongs to the Special Issue QSAR and Chemoinformatics Tools for Modeling)
Retention in gas–liquid chromatography is mainly governed by the extent of intermolecular interactions between the solute and the stationary phase. While molecular descriptors of computational origin are commonly used to encode the effect of the solute structure in quantitative structure–retention relationship (QSRR) approaches, characterisation of stationary phases is historically based on empirical scales, the McReynolds system of phase constants being one of the most popular. In this work, poly(siloxane) stationary phases, which occupy a dominant position in modern gas–liquid chromatography, were characterised by theoretical molecular descriptors. With this aim, the first five McReynolds constants of 29 columns were modelled by multilinear regression (MLR) coupled with genetic algorithm (GA) variable selection applied to the molecular descriptors provided by software Dragon. The generalisation ability of the established GA-MLR models, evaluated by both external prediction and repeated calibration/evaluation splitting, was better than that reported in analogous studies regarding nonpolymeric (molecular) stationary phases. Principal component analysis on the significant molecular descriptors allowed to classify the poly(siloxanes) according to their chemical composition and partitioning properties. Development of QSRR-based models combining molecular descriptors of both solutes and stationary phases, which will be applied to transfer retention data among different columns, is in progress. View Full-Text
Keywords: gas chromatography; poly(siloxane) stationary phases; QSRR modelling; molecular descriptors; retention prediction; McReynolds constants gas chromatography; poly(siloxane) stationary phases; QSRR modelling; molecular descriptors; retention prediction; McReynolds constants
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MDPI and ACS Style

D’Archivio, A.A.; Giannitto, A. Characterisation of Gas-Chromatographic Poly(Siloxane) Stationary Phases by Theoretical Molecular Descriptors and Prediction of McReynolds Constants. Int. J. Mol. Sci. 2019, 20, 2120. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms20092120

AMA Style

D’Archivio AA, Giannitto A. Characterisation of Gas-Chromatographic Poly(Siloxane) Stationary Phases by Theoretical Molecular Descriptors and Prediction of McReynolds Constants. International Journal of Molecular Sciences. 2019; 20(9):2120. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms20092120

Chicago/Turabian Style

D’Archivio, Angelo A.; Giannitto, Andrea. 2019. "Characterisation of Gas-Chromatographic Poly(Siloxane) Stationary Phases by Theoretical Molecular Descriptors and Prediction of McReynolds Constants" Int. J. Mol. Sci. 20, no. 9: 2120. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms20092120

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