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dc.creatorJuranić, Ivan
dc.creatorDrakulić, Branko
dc.creatorPetrović, Slobodan D.
dc.creatorMijin, Dušan
dc.creatorStanković, Miroslav
dc.date.accessioned2019-01-30T17:14:02Z
dc.date.available2019-01-30T17:14:02Z
dc.date.issued2006
dc.identifier.issn0045-6535
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/242
dc.description.abstractAcute toxicity in vivo toward rats, of nineteen N-alkyl and N-cycloalkyl fluorocetamides [F-CH2-C(O)-NH-R] was correlated with their structure-dependent properties. Used descriptors are: molecular weights (M-w) and heat of formation (Delta H-f) of compounds; molar refractivity (CMR), lipophilicity (Clog P), Broto lipol values, virtual log P, molecular lipophilic potential (MLP), Van der Waals surfaces (VdW SAS) and hydropathicity surface (ILM) of whole molecules; Taft steric parameters (E-s); E-s values with Hancock corrections (E-s(CH)) and Verloop sterimol (B-5) and (L) parameters of alkyl and cycloalkyl residues; superdelocalizabilities and electron densities on the [NH-C(O)-CH2-F] fragment. Strong quantitative structure-activity relationships were assessed. Obtained correlation suggested that lipophilicity, shape and bulkiness of the alkyl and cycloalkyl substituents, particular nearest vicinity of the amide nitrogen, as well charges on the amide moiety are the main factors that influence on the acute toxicity of studied compounds toward rats. Mechanism of toxic action was proposed.en
dc.publisherPergamon-Elsevier Science Ltd, Oxford
dc.relationMinistry of Science and Environmental Protection of Serbia, Research grant 1694
dc.relationMinistry of Science and Environmen-tal Protection of Serbia, Research grant 1253
dc.rightsrestrictedAccess
dc.sourceChemosphere
dc.subjectacute toxicityen
dc.subjectratsen
dc.subjectN-alkyl fluoracetamidesen
dc.subjectQSARen
dc.titleA QSAR study of acute toxicity of N-substituted fluoroacetamides to ratsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractПетровић, Слободан Д.; Јураниц, ИО; Станковић, Мирослав; Мијин, ДЗ; Дракулиц, БЈ;
dc.citation.volume62
dc.citation.issue4
dc.citation.spage641
dc.citation.epage649
dc.citation.other62(4): 641-649
dc.citation.rankM21
dc.identifier.pmid16002123
dc.identifier.doi10.1016/j.chemosphere.2005.05.005
dc.identifier.rcubConv_2349
dc.identifier.scopus2-s2.0-28444489246
dc.identifier.wos000234955800016
dc.type.versionpublishedVersion


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