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Modelling the relative toxicity of metals on respiration of nitrifiers using ion characteristics

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dc.contributor.authorSEMERCİ, NESLİHAN
dc.contributor.authorsSacan, M. T.; Cecen, F.; Erturk, M. D.; Semerci, N.
dc.date.accessioned2022-03-12T17:37:25Z
dc.date.available2022-03-12T17:37:25Z
dc.date.issued2009
dc.description.abstractThe effects of eight transition metals were studied in a nitrifying system to investigate the relationship between the ionic characteristics of metals and their toxicity to nitrifiers. The cumulative oxygen consumption and the cumulative carbon dioxide production were monitored throughout each respirometric batch run to determine the toxicity of metals to nitrifiers. Several quantitative cationic-activity relationship (QCAR) models were developed on the basis of these different toxicity endpoints using quantum chemical descriptors. Descriptors were calculated with density functional theory (DFT) at the B3LYP/LANL2DZ level using the Gaussian 03W software. Additionally, the same descriptors were recalculated using another basis set, B3LYP/SDD, to test the impact of the basis set on prediction of toxicity. Of the calculated descriptors, mainly the gaseous phase descriptors explained significant variances in both toxicity endpoints. However, the energy of the polarized solute-solvent (EPSS) was the most important common descriptors in modelling labile toxicity. A combination of the aqueous phase energy of the highest occupied molecular orbital (EHOMO(aq)) and the maximum value for the energy of the lowest unoccupied molecular orbital of the most important metal species (ELUMOCmax) produced the best two-descriptor model for both pTO2 and pTCO2. The electron donor/acceptor ability of metals and the electron acceptor ability of metal species (ELUMOCmax) seemed to be important in explaining toxicity in aqueous media regardless of the measured endpoints for nitrifiers.
dc.identifier.doi10.1080/10629360903438594
dc.identifier.eissn1029-046X
dc.identifier.issn1062-936X
dc.identifier.pubmed20024806
dc.identifier.urihttps://hdl.handle.net/11424/229378
dc.identifier.wosWOS:000272898700006
dc.language.isoeng
dc.publisherTAYLOR & FRANCIS LTD
dc.relation.ispartofSAR AND QSAR IN ENVIRONMENTAL RESEARCH
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectnitrification
dc.subjectmetal ion characteristics
dc.subjectQCAR
dc.subjectquantum-chemical descriptors
dc.subjectQSAR
dc.subjectDERIVATIVES
dc.subjectLITHIUM
dc.titleModelling the relative toxicity of metals on respiration of nitrifiers using ion characteristics
dc.typearticle
dspace.entity.typePublication
local.avesis.idb1a111a7-a21d-441a-803f-c41a208b65ee
local.import.packageSS17
local.indexed.atWOS
local.indexed.atSCOPUS
local.journal.articlenumberPII 917910911
local.journal.numberofpages14
oaire.citation.endPage740
oaire.citation.issue7-8
oaire.citation.startPage727
oaire.citation.titleSAR AND QSAR IN ENVIRONMENTAL RESEARCH
oaire.citation.volume20
relation.isAuthorOfPublication2b40c564-3821-44aa-b6e7-770e18c2e489
relation.isAuthorOfPublication.latestForDiscovery2b40c564-3821-44aa-b6e7-770e18c2e489

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