Study of chromatographic behavior of antibiotic drugs and their metabolites based on quantitative structure-retention relationships with the use of HPLC-DAD

The separation of eleven antibiotics and ten metabolites were studied using high performance liquid chromatography. The C18-PFP octadecyl with integral PFP, C18-AR octadecyl with integral phenyl, C18-HL octadecyl and phenyl phase were used as stationary phases. Mixtures of acetontrile-0.1 % formic acid in water were investigated as mobile phases. The elution order of the target compounds was similar for all four HPLC columns applied. The best separation was obtained using the column with the pentafluorophenylpropyl chain. In addition, in order to optimize the parameters of retention elution for the column and to predict the conditions for the best separation of the active compounds studied biologically the ChromSword software was used. To obtain reliable information of the physicochemical properties and to estimate the relative biological activity of a group of the studied analytes, the QSRR approach was applied. Molecular descriptors were calculated using the HyperChem software. The study was based on multiple linear regression and the results were presented as quantitative structure-retention relationships equations. The QSRR models were determined using 16 molecular descriptors mainly related to the dipole moment (mu), the solvent accessible surface area (SAS), the van der Waals surface area (VWS), the minimum charge (delta(min)) as well as the polar surface area (ASA). Moreover, structural descriptors of the target compounds were used to describe their chromatographic retention behavior under the optimized HPLC conditions. (C) 2020 Elsevier B.V. All rights reserved.