Polycyclic aromatic hydrocarbons: a QSPR study

dc.creatorFerreira, MMC
dc.date2001
dc.dateJUL
dc.date2014-11-16T21:54:28Z
dc.date2015-11-26T16:25:20Z
dc.date2014-11-16T21:54:28Z
dc.date2015-11-26T16:25:20Z
dc.date.accessioned2018-03-28T23:06:07Z
dc.date.available2018-03-28T23:06:07Z
dc.identifierChemosphere. Pergamon-elsevier Science Ltd, v. 44, n. 2, n. 125, n. 146, 2001.
dc.identifier0045-6535
dc.identifier1879-1298
dc.identifierWOS:000169537800005
dc.identifier10.1016/S0045-6535(00)00275-7
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/70676
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/70676
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/70676
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1268607
dc.descriptionThis work deals with 48 substances composed exclusively of unsubstituted six-membered fused aromatic rings. In the first step, physicochemical properties which are relevant in environmental studies such as the boiling temperature (Tb), the retention index (RI), n-octanol/water partition coefficient (K-OW) and solubility (S) are related with a series of electronic, geometric and topological descriptors. Among them are: electron affinity, the difference between electron affinity and ionization potential (GAP), Wiener, and connectivity indexes, volume, surface area, length-to-breadth ratio and enthalpy of formation. In a second step, these properties were incorporated into the descriptor matrix to build several quantitative structure-property relationships and to obtain prediction rules for the log K-OC, log K-OA, bioconcentration factor (BCF) and Henry's law constant (H). Finally, the photo-induced toxicity of freshwater organism Daphinin-Magna is modeled using the following transformed electronic descriptors: electron affinity, ionization potential and Gap. (C) 2001 Elsevier Science Ltd. All rights reserved.
dc.description44
dc.description2
dc.description125
dc.description146
dc.languageen
dc.publisherPergamon-elsevier Science Ltd
dc.publisherOxford
dc.publisherInglaterra
dc.relationChemosphere
dc.relationChemosphere
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectPAHs
dc.subjectboiling point
dc.subjectretention index
dc.subjectK-OW
dc.subjectK-OC
dc.subjectK-OA
dc.subjectHenry's law constant
dc.subjectbioconcentration factor
dc.subjectphototoxicity
dc.subjectchemometrics
dc.subjectHenrys Law Constants
dc.subjectChemical Thermodynamic Properties
dc.subjectPhysicochemical Properties
dc.subjectPartition-coefficients
dc.subjectBioconcentration Factors
dc.subjectMolecular Connectivity
dc.subjectOrganic-compounds
dc.subjectDaphnia-magna
dc.subjectIsomer Groups
dc.subjectK-oc
dc.titlePolycyclic aromatic hydrocarbons: a QSPR study
dc.typeArtículos de revistas


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