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dc.creatorTumpa, Anja
dc.creatorKalinić, Marko
dc.creatorJovanović, Predrag
dc.creatorErić, Slavica
dc.creatorRakić, Tijana
dc.creatorJančić-Stojanović, Biljana
dc.creatorMedenica, Mirjana
dc.date.accessioned2019-09-02T11:53:37Z
dc.date.available2019-09-02T11:53:37Z
dc.date.issued2016
dc.identifier.issn0021-9665
dc.identifier.urihttp://farfar.pharmacy.bg.ac.rs/handle/123456789/2650
dc.description.abstractIn this article, retention modeling of eight aminopyridines (synthesized and characterized at the Faculty of Pharmacy) in reversed-phase high performance liquid chromatography (RP-HPLC) was performed. No data related to their retention in the RP-HPLC system were found. Knowing that, it was recognized as very important to describe their retention behavior. The influences of pH of the mobile phase and the organic modifier content on the retention factors were investigated. Two theoretical models for the dependence of retention factor of organic modifier content were tested. Then, the most reliable and accurate prediction of log k was created, testing multiple linear regression model-quantitative structure-retention relationships (MLR-QSRR) and support vector regression machine-quantitative structure-retention relationships (SVM-QSRR). Initially, 400 descriptors were calculated, but four of them (POM, log D, M-SZX/RZX and m-RPCG) were included in the models. SVM-QSRR performed significantly better than the MLR model. Apart from aminopyridines, four structurally similar substances (indapamide, gliclazide, sulfamethoxazole and furosemide) were followed in the same chromatographic system. They were used as external validation set for the QSRR model (it performed well within its applicability domain, which was defined using a bounding box approach). After having described retention of eight aminopyridines with both theoretical and QSRR models, further investigations in this field can be conducted.en
dc.publisherOxford Univ Press Inc, Cary
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172052/RS//
dc.rightsopenAccess
dc.sourceJournal of Chromatographic Science
dc.titleTheoretical Models and QSRR in Retention Modeling of Eight Aminopyridinesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractМеденица, Мирјана; Јанчић-Стојановић, Биљана; Јовановић, Предраг; Тумпа, Aња; Ерић, Славица; Ракић, Тијана; Калинић, Марко;
dc.citation.volume54
dc.citation.issue3
dc.citation.spage436
dc.citation.epage444
dc.citation.other54(3): 436-444
dc.citation.rankM23
dc.identifier.wos000380263300020
dc.identifier.doi10.1093/chromsci/bmv165
dc.identifier.pmid26590237
dc.identifier.scopus2-s2.0-84960121531
dc.identifier.fulltexthttp://farfar.pharmacy.bg.ac.rs//bitstream/id/1322/2648.pdf
dc.identifier.rcubconv_3623
dc.type.versionpublishedVersion


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