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Retention prediction using quantitative structure-retention relationships combined with the hydrophobic subtraction model in reversed-phase liquid chromatography

journal contribution
posted on 2023-05-20, 12:00 authored by Wen, Y, Amos, RIJ, Mohammad TalebiMohammad Talebi, Szucs, R, Dolan, JW, Pohl, CA, Paul HaddadPaul Haddad
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.

History

Publication title

Electrophoresis

Volume

40

Issue

18-19

Pagination

2415-2419

ISSN

0173-0835

Department/School

School of Natural Sciences

Publisher

Wiley-V C H Verlag Gmbh

Place of publication

Po Box 10 11 61, Weinheim, Germany, D-69451

Rights statement

Copyright 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Repository Status

  • Restricted

Socio-economic Objectives

Expanding knowledge in the chemical sciences

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