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dc.contributor.authorLuo, Xiang
dc.contributor.authorWei, Xiaoxuan
dc.contributor.authorChen, Jingwen
dc.contributor.authorXie, Qing
dc.contributor.authorYang, Xianhai
dc.contributor.authorPeijnenburg, Willie J G M
dc.date.accessioned2019-10-03T11:22:32Z
dc.date.available2019-10-03T11:22:32Z
dc.date.issued2019-09-14
dc.identifier.issn1879-2448
dc.identifier.pmid31541794
dc.identifier.doi10.1016/j.watres.2019.115083
dc.identifier.urihttp://hdl.handle.net/10029/623261
dc.description.abstractHydroxyl radicals (·OH) initiated degradation is an important process governing fate of aquatic organic micropollutants (OMPs). However, rate constants for aqueous reaction of OMPs with ·OH (kOH) are available only for a limited number of OMPs, which complicates fate assessment of OMPs. Furthermore, molecular structures of many OMPs contain ionizable groups, and the OMPs may dissociate into different anionic/cationic species with different reactivity towards ·OH. Therefore, it is of importance to determine kOH of ionizable OMPs, and to develop quantitative structure-activity relationship (QSAR) models for predicting kOH of OMPs at different ionization forms. Herein kOH values of 9 fluoroquinolones (FQs) and 11 sulfonamides (SAs) at 3 dissociation forms (FQ±/FQ+/FQ-, SA0/SA+/SA-) were determined by competition kinetics experiments. A QSAR model using theoretical molecular structural descriptors was subsequently developed. The QSAR model successfully corroborated previous experimental results, exhibited good statistical performance, and is capable to predict kOH for FQs and SAs with different dissociation forms at environmentally relevant pH conditions. As organic ions have rarely been included in previous QSAR studies, the newly developed model that covers both neutral molecules and ions is of significance for future QSAR development as well as fate assessment of ionizable OMPs.en_US
dc.language.isoenen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAntibioticsen_US
dc.subjectDissociation formsen_US
dc.subjectHydroxyl radicalsen_US
dc.subjectQuantitative structure-activity relationship (QSAR)en_US
dc.subjectReaction rate constantsen_US
dc.titleRate constants of hydroxyl radicals reaction with different dissociation species of fluoroquinolones and sulfonamides: Combined experimental and QSAR studies.en_US
dc.typeArticleen_US
dc.identifier.journalWater Res 2019; 166:115083en_US
dc.source.journaltitleWater research


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