Quantitative structure-activity relationship for the oxidation of aromatic organic contaminants in water by TAML/H2 O2

Water Research
Hanrui SuMingce Long

Abstract

Tetra-amido macrocyclic ligand (TAML) activator is a functional analog of peroxidase enzymes, which activates hydrogen peroxide (H2O2) to form high valence iron-oxo complexes that selectively degrade persistent aromatic organic contaminants (ACs) in water. Here, we develop quantitative structure-activity relationship (QSAR) models based on measured pseudo first-order kinetic rate coefficients (kobs) of 29 ACs (e.g., phenols and pharmaceuticals) oxidized by TAML/H2O2 at neutral and basic pH values to gain mechanistic insight on the selectivity and pH dependence of TAML/H2O2 systems. These QSAR models infer that electron donating ability (EHOMO) is the most important AC characteristic for TAML/H2O2 oxidation, pointing to a rate-limiting single-electron transfer (SET) mechanism. Oxidation rates at pH 7 also depend on AC reactive indices such as fmin- and qH+, which respectively represent propensity for electrophilic attack and the most positive net atomic charge on hydrogen atoms. At pH 10, TAML/H2O2 is more reactive towards ACs with a lower hydrogen to carbon atoms ratio (#H:C), suggesting the significance of hydrogen atom abstraction. In addition, lnkobs of 14 monosubstituted phenols is negatively correlated with Hammett constan...Continue Reading

References

Apr 16, 2002·Science·Sayam Sen GuptaTerrence J Collins
Oct 9, 2003·Journal of the American Chemical Society·Anindya GhoshTerrence J Collins
Oct 10, 2006·Chemistry : a European Journal·Arani ChandaTerrence J Collins
Dec 23, 2006·Science·Filipe Tiago de OliveiraTerrence J Collins
Mar 21, 2008·Environmental Science & Technology·Nancy W ShappellTerrence J Collins
Oct 22, 2008·Journal of the American Chemical Society·Anindya GhoshTerrence J Collins
Nov 26, 2009·Journal of the American Chemical Society·W Chadwick EllisTerrence J Collins
Jun 23, 2010·Journal of the American Chemical Society·W Chadwick EllisTerrence J Collins
Aug 10, 2011·Environmental Science & Technology·Longzhu Q ShenTerrence J Collins
Sep 1, 1986·Journal of the American Chemical Society·W Yang, W J Mortier
Apr 14, 2016·Environmental Science & Technology·Alexandra J Salter-BlancPaul G Tratnyek
Apr 19, 2016·Environmental Science & Technology·Liang Liu TangTerrence J Collins
Apr 29, 2016·Water Research·Tohid Nejad Ghaffar BorhaniJeng Shiun Lim
Mar 7, 2017·Environmental Science. Processes & Impacts·Xiang LuoWillie J G M Peijnenburg
Sep 25, 2017·Journal of Hazardous Materials·Shuang LuoRuiyang Xiao

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Citations

Apr 28, 2021·The Science of the Total Environment·Angela Pinzón-EspinosaRakesh Kanda
Mar 19, 2020·Environmental Science & Technology·Juhee KimChing-Hua Huang
Dec 17, 2020·Environmental Science & Technology·Xianbing ZhangVirender K Sharma
Nov 14, 2019·Environmental Science & Technology·Wei RenShaobin Wang
Dec 18, 2021·Environmental Science & Technology·Virender K SharmaChing-Hua Huang

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