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Abstract

The hydrophobic subtraction model (HSM) combined with quantitative structure-retention relationships (QSRR) methodology was utilized to predict retention times in reversed-phase liquid chromatography (RPLC). A selection of new analytes and new RPLC columns that had never been used in the QSRR modeling process were used to verify the proposed approach. This work is designed to facilitate early prediction of co-elution of analytes in pharmaceutical drug discovery applications where it is advantageous to predict whether impurities might be co-eluted with the active drug component. The QSRR models were constructed through partial least squares regression combined with a genetic algorithm (GA-PLS) which was employed as a feature selection method to choose the most informative molecular descriptors calculated using VolSurf+ software. The analyte hydrophobicity coefficient of the HSM was predicted for subsequent calculation of retention. Clustering approaches based on the local compound type and the local second dominant interaction were investigated to select the most appropriate training set of analytes from a larger database. Predicted retention times of five new compounds on five new RPLC C18 columns were compared with their measured retention times with percentage root-mean-square errors of 15.4 and 24.7 for the local compound type and local second dominant interaction clustering methods, respectively.

Item Type:	Article
Authors/Creators:	Wen, Y and Amos, RIJ and Talebi, M and Szucs, R and Dolan, JW and Pohl, CA and Haddad, PR
Keywords:	co-elution prediction, hydrophobic subtraction model, quantitative structureretention relationships, retention prediction
Journal or Publication Title:	Electrophoresis
Publisher:	Wiley-V C H Verlag Gmbh
ISSN:	0173-0835
DOI / ID Number:	https://doi.org/10.1002/elps.201900022
Copyright Information:	Copyright 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Related URLs:	UTAS Profile: Wen, Y UTAS Profile: Amos, RIJ UTAS Profile: Talebi, M UTAS Profile: Haddad, PR
Item Statistics:	View statistics for this item

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