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dc.creatorĐajić, Nevena
dc.creatorPetković, Miloš
dc.creatorZečević, Mira
dc.creatorOtašević, Biljana
dc.creatorMalenović, Anđelija
dc.creatorHolzgrabe, Ulrike
dc.creatorProtić, Ana
dc.date.accessioned2021-04-28T08:36:01Z
dc.date.available2021-04-28T08:36:01Z
dc.date.issued2021
dc.identifier.issn0021-9673
dc.identifier.urihttps://farfar.pharmacy.bg.ac.rs/handle/123456789/3822
dc.description.abstractThe quantitative structure-retention relationship (QSRR) models are not only employed in retention behaviour prediction, but also in an in-depth understanding of complex chromatographic systems. The goal of the present research is to enable the comprehensive understanding of retention underlying the separation in β-cyclodextrin (CD) modified reversed-phase high performance liquid chromatography (RP-HPLC) systems, through the development of mixed QSRR models. Moreover, the amount of β-CD adsorbed on the stationary phase surface (β-CDA) is added as the model's input in order to evaluate its contribution to both model performances and retention. Nuclear magnetic resonance (NMR) experiments were conducted to confirm the predicted inclusion complex structures and support the application of in silico tools. The most significant descriptors revealed that retention is governed by the steric factors 7.5 Å distant from the geometrical centre of a molecule, 3D arrangement of atoms determining the molecular size and shape, lipophilicity indicated by topological distances, as well as the unbound system's energy, related to the inclusion complex formation. In addition, a notable effect of the pH of the aqueous phase on the retention of ionizable analytes was shown. In the case of pH of the aqueous phase and β-CDA the change in retention behaviour of the studied analytes was observed only at the highest β-CDA value (5.17 μM/m2), but it was not related to the ionization state of analytes. When the analytes did not change the ionization form across the investigated studied pH range, and the acetonitrile content in the mobile phase was 25% (v/v), the retention factor had low values regardless of the β-CDA; under these circumstances the retention is probably acetonitrile driven.
dc.publisherElsevier B.V.
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200161/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Chromatography A
dc.subjectRP-HPLC
dc.subjectInclusion complex
dc.subjectMolecular descriptor
dc.subjectNMR study
dc.subjectQuantitative structure-retention relationship
dc.subjectβ-cyclodextrin
dc.titleA comprehensive study on retention of selected model substances in β-cyclodextrin-modified high performance liquid chromatography
dc.typearticle
dc.rights.licenseARR
dcterms.abstractПетковић, Милош; Зечевић, Мира; Оташевић, Биљана; Маленовић, Aнђелија; Холзграбе, Улрике; Протић, Aна; Ђајић, Невена;
dc.citation.volume1645
dc.identifier.wos000638248700001
dc.identifier.doi10.1016/j.chroma.2021.462120
dc.identifier.scopus2-s2.0-85104106403
dc.type.versionpublishedVersion


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