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dc.contributor.authorRorije E
dc.contributor.authorRichter J
dc.contributor.authorPeijnenburg WJGM
dc.date.accessioned2013-09-17T23:02:34
dc.date.issued1994-04-30
dc.identifier719101015
dc.description.abstractIn this study, quantum-chemically derived parameters are developed for a limited number of halogenated aromatic compounds to model the anaerobic reductive dehalogenation reaction rate constants of these compounds. It is shown that due to the heterogeneity of the set of compounds used, no single descriptor or combination of descriptors was able to adequately model the reaction under investigation. Thus subsets had to be created out of the group of compounds. For these subsets it is shown that the assumed reaction mechanism was correct as indicated by the relatively good correlations established between the reaction rate constants and descriptors that can be explained in terms of the reaction mechanism. The database of reaction rate constants for halogenated heterocyclic aromatic compounds was too small to enable the creation of subsets. Therefore no satisfying relationships could yet be obtained ; it may be anticipated that upon additional data becoming available, similar results will be obtained for these compounds as well.<br>
dc.description.sponsorshipEG/DG 12-D-1
dc.format.extent44 p
dc.language.isoen
dc.publisherRijksinstituut voor Volksgezondheid en Milieu RIVM
dc.relation.ispartofRIVM Rapport 719101015
dc.relation.urlhttp://www.rivm.nl/bibliotheek/rapporten/719101015.html
dc.subject04nl
dc.subjectwiskundig modelnl
dc.subjectaromatische koolwaterstoffennl
dc.subjecthalogeenkoolwaterstoffennl
dc.subjectchloorbenzenennl
dc.subjectreductienl
dc.subjectreductieve dehalogeneringnl
dc.subjectgehalogeneerde aromatische koolwaterstoffennl
dc.subjectqsarnl
dc.subjectmodellingen
dc.subjecthalogenated hydrocarbonsen
dc.subjectaromatic hydrocarbonsen
dc.subjectchlorobenzenesen
dc.subjectreductionen
dc.subjectreductive dehalogenationen
dc.subjecthalogenated aromatic hydrocarbonsen
dc.subjectqsaren
dc.subjecttransformationen
dc.titleThe use of quantum chemically derived descriptors for QSAR modelling of reductive dehalogenation of aromatic compoundsen
dc.title.alternativeHet gebruik van quantum-chemische descriptoren voor het modelleren van de anaerobe dehalogenering van aromatische verbindingennl
dc.typeReport
dc.contributor.departmentECO
dc.contributor.departmentIHE Delft
dc.date.updated2013-09-17T21:02:37Z
html.description.abstractIn this study, quantum-chemically derived parameters are developed for a limited number of halogenated aromatic compounds to model the anaerobic reductive dehalogenation reaction rate constants of these compounds. It is shown that due to the heterogeneity of the set of compounds used, no single descriptor or combination of descriptors was able to adequately model the reaction under investigation. Thus subsets had to be created out of the group of compounds. For these subsets it is shown that the assumed reaction mechanism was correct as indicated by the relatively good correlations established between the reaction rate constants and descriptors that can be explained in terms of the reaction mechanism. The database of reaction rate constants for halogenated heterocyclic aromatic compounds was too small to enable the creation of subsets. Therefore no satisfying relationships could yet be obtained ; it may be anticipated that upon additional data becoming available, similar results will be obtained for these compounds as well.&lt;br&gt;


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