title: Quantitative Structure--Activity Relationship (QSAR) for the Oxidation of Trace Organic Contaminants by Sulfate Radical.
abstract: The sulfate radical anion (SO4•–) based oxidation of trace organic contaminants (TrOCs) has recently received great attention due to its high reactivity and low selectivity. In this study, a meta-analysis was conducted to better understand the role of functional groups on the reactivity between SO4•– and TrOCs. The results indicate that compounds in which electron transfer and addition channels dominate tend to exhibit a faster second-order rate constants (kSO4•–) than that of H–atom abstraction, corroborating the SO4•– reactivity and mechanisms observed in the individual studies. Then, a quantitative structure activity relationship (QSAR) model was developed using a sequential approach with constitutional, geometrical, electrostatic, and quantum chemical descriptors. Two descriptors, ELUMO and EHOMO energy gap (ELUMO–EHOMO) and the ratio of oxygen atoms to carbon atoms (#O:C), were found to mechanistically and statistically affect kSO4•– to a great extent with the standardized QSAR model: ln kSO4•– = 26.8–3.97 × #O:C – 0.746 × (ELUMO–EHOMO). In addition, the correlation analysis indicates that there is no dominant reaction channel for SO4•– reactions with various structurally diverse compounds. Our QSAR model provides a robust predictive tool for estimating emerging micropollutants removal using SO4•– during wastewater treatment processes.
authors.affiliation: Institute of Environmental Engineering, School of Metallurgy and Environment, Central South University , Changsha, China , 410083.|Chinese National Engineering Research Center for Control & Treatment of Heavy Metal Pollution , Changsha, China , 410083.
authors.forename: Ruiyang
authors.initials: R
authors.lastname: Xiao
authors.affiliation: Institute of Environmental Engineering, School of Metallurgy and Environment, Central South University , Changsha, China , 410083.|Chinese National Engineering Research Center for Control & Treatment of Heavy Metal Pollution , Changsha, China , 410083.
authors.forename: Tiantian
authors.initials: T
authors.lastname: Ye
authors.forename: Zongsu
authors.initials: Z
authors.lastname: Wei
authors.affiliation: Institute of Environmental Engineering, School of Metallurgy and Environment, Central South University , Changsha, China , 410083.|Chinese National Engineering Research Center for Control & Treatment of Heavy Metal Pollution , Changsha, China , 410083.
authors.forename: Shuang
authors.initials: S
authors.lastname: Luo
authors.affiliation: Institute of Environmental Engineering, School of Metallurgy and Environment, Central South University , Changsha, China , 410083.|Chinese National Engineering Research Center for Control & Treatment of Heavy Metal Pollution , Changsha, China , 410083.
authors.forename: Zhihui
authors.initials: Z
authors.lastname: Yang
authors.forename: Richard
authors.initials: R
authors.lastname: Spinney
mesh_terms: D002244:Carbon / Q000737:chemistry; D009930:Organic Chemicals / Q000737:chemistry; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D013431:Sulfates / Q000737:chemistry*; D014865:Waste Disposal, Fluid / Q000379:methods; D062065:Wastewater; D014874:Water Pollutants, Chemical / Q000737:chemistry*
chemical_list: D002244:Carbon; D009930:Organic Chemicals; D010100:Oxygen; D013431:Sulfates; D062065:Wastewater; D014874:Water Pollutants, Chemical; C069025:sulfate radical