Приказ основних података о документу

dc.creatorVlahović, Filip
dc.creatorIvanović, Saša
dc.creatorZlatar, Matija
dc.creatorGruden, Maja
dc.date.accessioned2019-01-30T17:53:37Z
dc.date.available2019-01-30T17:53:37Z
dc.date.issued2017
dc.identifier.issn0352-5139
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/2107
dc.description.abstractDensity functional method with continuum solvation model is used for the calculation of the partition coefficient log KOW and the determination of lipophilicity of 22 most frequently used organophosphate type pesticides. Excellent agreement with experimental data is obtained using three different density functional approximations (one local, one general gradient and one hybrid), and our results highlight DFT as a reliable and trustworthy method for the calculation of lipophilicity for this important class of molecules. Furthermore, the calculated lipophilicity results are associated with the experimentally determined LD50 and LC50 values, showing that the most toxic pesticides are those with transient characteristics (medium lipophilicity), although this conclusion must be taken with a caution, due to the many factors influencing the ingestion and action of a certain substance in the body besides lipophilicity.en
dc.publisherBelgrade: Serbian Chemical Society
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Technological Development (TD or TR)/31085/RS//
dc.rightsopenAccess
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.sourceJournal of the Serbian Chemical Society
dc.subjectDFTen
dc.subjectlipophilicityen
dc.subjectorganophosphate pesticidesen
dc.subjecttoxicityen
dc.subjectpartition coefficienten
dc.subjectlog K-OWen
dc.titleDensity functional theory calculation of lipophilicity for organophosphate type pesticidesen
dc.typearticle
dc.rights.licenseBY-NC-ND
dcterms.abstractВлаховиц, Филип; Златар, Матија; Груден, Маја; Ивановиц, Саса;
dc.citation.volume82
dc.citation.issue12
dc.citation.spage1369
dc.citation.epage1378
dc.citation.other82(12): 1369-1378
dc.citation.rankM23
dc.identifier.doi10.2298/JSC170725104V
dc.identifier.fulltexthttps://cer.ihtm.bg.ac.rs//bitstream/id/8534/2105.pdf
dc.identifier.scopus2-s2.0-85040048768
dc.identifier.wos000419391700004
dc.type.versionpublishedVersion


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Приказ основних података о документу