Show simple item record

dc.creatorDabić-Zagorac, Dragana
dc.creatorNatić, Maja
dc.creatorDžambaski, Zdravko
dc.creatorMarković, Rade
dc.creatorMilojković-Opsenica, Dušanka
dc.creatorTešić, Živoslav Lj.
dc.date.accessioned2018-11-22T00:19:00Z
dc.date.available2018-11-22T00:19:00Z
dc.date.issued2011
dc.identifier.issn1615-9306
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/1211
dc.description.abstractA quantitative structure-retention relationship (QSRR) was built to investigate the relationship between the structural descriptors of 23 newly synthesized N-substituted 2-alkylidene-4-oxothiazolidines and their chromatographic retention. Retention was investigated by means of the reversed-phase thin-layer chromatography (RP-TLC) on the C(18) and CN stationary phases, using methanol, acetonitrile, and tetrahydrofuran as organic modifiers. Full geometry optimization based on the Austin Model 1 (AM1) semi-empirical molecular orbital method was carried out and a set of physicochemical molecular descriptors was calculated from the optimized structures. QSRR was built by means of multiple linear regression (MLR) and partial least squares regression (PLS). The best MLR and PLS models were chosen, on the basis of comparison of the statistical parameters (squared correlation coefficient (R(2)), cross-validated coefficient (R(cv)(2)), and Fischer significance value (F) were used for MLR and the square of the multiple correlation coefficients for the calibration objects (R(2)Y (cum)) and the square of the multiple correlation coefficients for the cross-validation segments (Q(2)Y (cum)) were used for PLS models). Statistically significant and physically meaningful QSRR provided better insight on understanding the retention behavior of the new series of compounds. Lipohilicity (expressed as log P) was included in all MLR and PLS models.en
dc.publisherWiley-Blackwell, Malden
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172017/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Separation Science
dc.subjectLipophilicityen
dc.subjectMultiple linear regressionen
dc.subjectPartial least squaresen
dc.subjectQuantitative structure-retention relationshipen
dc.subjectReversed-phase thin-layer chromatographyen
dc.titleQuantitative structure-retention relationship of new N-substituted 2-alkylidene-4-oxothiazolidinesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractДзамбаски, Здравко; Дабић-Загорац, Драгана; Тешић, Живослав Љ.; Милојковић-Опсеница, Душанка; Натић, Маја; Марковиц, Раде;
dc.citation.volume34
dc.citation.issue18
dc.citation.spage2397
dc.citation.epage2404
dc.identifier.wos000295968000005
dc.identifier.doi10.1002/jssc.201100266
dc.citation.other34(18): 2397-2404
dc.citation.rankM22
dc.identifier.pmid21735548
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-80052817288
dc.identifier.rcubKon_2233


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record