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dc.contributor.authorSudhakaran, Sairam
dc.contributor.authorAmy, Gary L.
dc.date.accessioned2015-08-03T11:00:37Z
dc.date.available2015-08-03T11:00:37Z
dc.date.issued2013-03
dc.identifier.issn00431354
dc.identifier.pmid23260175
dc.identifier.doi10.1016/j.watres.2012.11.033
dc.identifier.urihttp://hdl.handle.net/10754/562668
dc.description.abstractOzonation is an oxidation process for the removal of organic micropollutants (OMPs) from water and the chemical reaction is governed by second-order kinetics. An advanced oxidation process (AOP), wherein the hydroxyl radicals (OH radicals) are generated, is more effective in removing a wider range of OMPs from water than direct ozonation. Second-order rate constants (kOH and kO3) are good indices to estimate the oxidation efficiency, where higher rate constants indicate more rapid oxidation. In this study, quantitative structure activity relationships (QSAR) models for O3 and AOP processes were developed, and rate constants, kOH and kO3, were predicted based on target compound properties. The kO3 and kOH values ranged from 5 * 10-4 to 105 M-1s-1 and 0.04 to 18 * (109) M-1 s-1, respectively. Several molecular descriptors which potentially influence O3 and OH radical oxidation were identified and studied. The QSAR-defining descriptors were double bond equivalence (DBE), ionisation potential (IP), electron-affinity (EA) and weakly-polar component of solvent accessible surface area (WPSA), and the chemical and statistical significance of these descriptors was discussed. Multiple linear regression was used to build the QSAR models, resulting in high goodness-of-fit, r2 (>0.75). The models were validated by internal and external validation along with residual plots. © 2012 Elsevier Ltd.
dc.publisherElsevier
dc.subjectQuantitative Structure Activity Relationship
dc.subjectRate constants
dc.subjectValidation
dc.titleQSAR models for oxidation of organic micropollutants in water based on ozone and hydroxyl radical rate constants and their chemical classification
dc.typeArticle
dc.contributor.departmentBiological and Environmental Sciences and Engineering (BESE) Division
dc.contributor.departmentEnvironmental Science and Engineering Program
dc.identifier.journalWater Research
kaust.personSudhakaran, Sairam
kaust.personAmy, Gary L.


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