QSAR models for oxidation of organic micropollutants in water based on ozone and hydroxyl radical rate constants and their chemical classification

Handle URI:
http://hdl.handle.net/10754/562668
Title:
QSAR models for oxidation of organic micropollutants in water based on ozone and hydroxyl radical rate constants and their chemical classification
Authors:
Sudhakaran, Sairam; Amy, Gary L.
Abstract:
Ozonation 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.
KAUST Department:
Biological and Environmental Sciences and Engineering (BESE) Division; Environmental Science and Engineering Program
Publisher:
Elsevier
Journal:
Water Research
Issue Date:
Mar-2013
DOI:
10.1016/j.watres.2012.11.033
PubMed ID:
23260175
Type:
Article
ISSN:
00431354
Appears in Collections:
Articles; Environmental Science and Engineering Program; Biological and Environmental Sciences and Engineering (BESE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorSudhakaran, Sairamen
dc.contributor.authorAmy, Gary L.en
dc.date.accessioned2015-08-03T11:00:37Zen
dc.date.available2015-08-03T11:00:37Zen
dc.date.issued2013-03en
dc.identifier.issn00431354en
dc.identifier.pmid23260175en
dc.identifier.doi10.1016/j.watres.2012.11.033en
dc.identifier.urihttp://hdl.handle.net/10754/562668en
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.en
dc.publisherElsevieren
dc.subjectQuantitative Structure Activity Relationshipen
dc.subjectRate constantsen
dc.subjectValidationen
dc.titleQSAR models for oxidation of organic micropollutants in water based on ozone and hydroxyl radical rate constants and their chemical classificationen
dc.typeArticleen
dc.contributor.departmentBiological and Environmental Sciences and Engineering (BESE) Divisionen
dc.contributor.departmentEnvironmental Science and Engineering Programen
dc.identifier.journalWater Researchen
kaust.authorSudhakaran, Sairamen
kaust.authorAmy, Gary L.en

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