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dc.creatorMaljurić, Nevena
dc.creatorGolubović, Jelena
dc.creatorOtašević, Biljana
dc.creatorZečević, Mira
dc.creatorProtić, Ana
dc.date.accessioned2019-09-02T12:06:49Z
dc.date.available2019-09-02T12:06:49Z
dc.date.issued2018
dc.identifier.issn1618-2642
dc.identifier.urihttp://farfar.pharmacy.bg.ac.rs/handle/123456789/3174
dc.description.abstractApplying green chromatography methods is currently one of the challenges in liquid chromatography. Among different strategies, using cyclodextrin (CD) mobile phase modifiers was applied in this paper. CDs can form inclusion complexes with a wide variety of hydrophobic organic compounds and, consequently, affect their retention behavior. CD-containing mobile phases possess complicated complexation and adsorption equilibria so retention is dependent not only on chromatographic parameters and properties of the compound but also on properties of compound-CD complex. Docking study was used to calculate association constants of the selected antipsychotics (risperidone, olanzapine, and their impurities) and beta-CD complexes and predict which part of the molecule structure will most likely incorporate into the beta-CD cavity. Quantitative structure-retention relationship model (QSRR) for selected model substances was built employing artificial neural network (ANN) technique. Reliable QSRR model was obtained using molecular descriptors, complex association constants, and chromatographic factors. The multilayer perceptron network with 11-8-1 topology, trained with back propagation algorithm, showed the best performance. Root mean square error for training, validation, and test was 0.2954, 0.3633, and 0.4864, respectively. The correlation coefficient (R-2) between experimentally obtained retention factor values [k(exp)] and values computed or predicted by ANN [k(ANN)] was 0.9962 for training, 0.9927 for validation, and 0.9829 for test, indicating good predictive ability of the model. The optimized network was used for development of green chromatography method for separation of risperidone and its related impurities, as well as olanzapine and its related impurities in a relatively short run time and with low consumption of organic modifier. The developed methods were validated in accordance with ICH Q2 (R1) quideline and all parameters fulfilled the defined criteria. The greenness of the proposed methods has also been demonstrated.en
dc.publisherSpringer Heidelberg, Heidelberg
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172033/RS//
dc.rightsrestrictedAccess
dc.sourceAnalytical and Bioanalytical Chemistry
dc.subjectGreen chromatographyen
dc.subjectQSRRen
dc.subjectANNen
dc.subjectComplex association constantsen
dc.subjectss-CDen
dc.subjectInclusion complexesen
dc.titleQuantitative structure -retention relationship modeling of selected antipsychotics and their impurities in green liquid chromatography using cyclodextrin mobile phasesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractГолубовић, Јелена; Протић, Aна; Зечевић, Мира; Оташевић, Биљана; Маљурић, Невена;
dc.citation.volume410
dc.citation.issue10
dc.citation.spage2533
dc.citation.epage2550
dc.citation.other410(10): 2533-2550
dc.citation.rankM21
dc.identifier.wos000427797800008
dc.identifier.doi10.1007/s00216-018-0911-3
dc.identifier.pmid29442144
dc.identifier.scopus2-s2.0-85041902003
dc.identifier.rcubconv_4079
dc.type.versionpublishedVersion


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