Matches in SemOpenAlex for { <https://semopenalex.org/work/W2801720332> ?p ?o ?g. }
- W2801720332 endingPage "363" @default.
- W2801720332 startingPage "354" @default.
- W2801720332 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 constants (σ) and exhibits similar sensitivity to substituent effects as horseradish peroxidase. Although accurately predicting degradation rates of specific ACs in complex wastewater matrices could be difficult, these QSAR models are statistically robust and help predict both relative degradability and reaction mechanism for TAML/H2O2-based treatment processes." @default.
- W2801720332 created "2018-05-17" @default.
- W2801720332 creator A5000358111 @default.
- W2801720332 creator A5011128441 @default.
- W2801720332 creator A5012591931 @default.
- W2801720332 creator A5058939020 @default.
- W2801720332 creator A5058987912 @default.
- W2801720332 creator A5081251356 @default.
- W2801720332 creator A5083362426 @default.
- W2801720332 date "2018-09-01" @default.
- W2801720332 modified "2023-10-16" @default.
- W2801720332 title "Quantitative structure–activity relationship for the oxidation of aromatic organic contaminants in water by TAML/H2O2" @default.
- W2801720332 cites W1603842979 @default.
- W2801720332 cites W1968418038 @default.
- W2801720332 cites W1970522028 @default.
- W2801720332 cites W1972880082 @default.
- W2801720332 cites W1972979004 @default.
- W2801720332 cites W1977848103 @default.
- W2801720332 cites W1979609139 @default.
- W2801720332 cites W1983160524 @default.
- W2801720332 cites W1987912526 @default.
- W2801720332 cites W1990148642 @default.
- W2801720332 cites W1991077809 @default.
- W2801720332 cites W2000018317 @default.
- W2801720332 cites W2001539318 @default.
- W2801720332 cites W2008594687 @default.
- W2801720332 cites W2018923560 @default.
- W2801720332 cites W2029398242 @default.
- W2801720332 cites W2031240265 @default.
- W2801720332 cites W2038230664 @default.
- W2801720332 cites W2051682290 @default.
- W2801720332 cites W2064856928 @default.
- W2801720332 cites W2064959040 @default.
- W2801720332 cites W2074681440 @default.
- W2801720332 cites W2088640007 @default.
- W2801720332 cites W2095279996 @default.
- W2801720332 cites W2098962408 @default.
- W2801720332 cites W2099000233 @default.
- W2801720332 cites W2149519143 @default.
- W2801720332 cites W2203439714 @default.
- W2801720332 cites W2305232295 @default.
- W2801720332 cites W2335227011 @default.
- W2801720332 cites W2336511247 @default.
- W2801720332 cites W2336775565 @default.
- W2801720332 cites W2337701480 @default.
- W2801720332 cites W2342228884 @default.
- W2801720332 cites W2408642289 @default.
- W2801720332 cites W2461217359 @default.
- W2801720332 cites W2552667011 @default.
- W2801720332 cites W2558302880 @default.
- W2801720332 cites W2568476268 @default.
- W2801720332 cites W2589126671 @default.
- W2801720332 cites W2590210758 @default.
- W2801720332 cites W2731583519 @default.
- W2801720332 cites W2742031004 @default.
- W2801720332 cites W2752779042 @default.
- W2801720332 cites W2754142151 @default.
- W2801720332 cites W2755113057 @default.
- W2801720332 cites W2756453752 @default.
- W2801720332 cites W2775554830 @default.
- W2801720332 doi "https://doi.org/10.1016/j.watres.2018.04.062" @default.
- W2801720332 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29751317" @default.
- W2801720332 hasPublicationYear "2018" @default.
- W2801720332 type Work @default.
- W2801720332 sameAs 2801720332 @default.
- W2801720332 citedByCount "60" @default.
- W2801720332 countsByYear W28017203322018 @default.
- W2801720332 countsByYear W28017203322019 @default.
- W2801720332 countsByYear W28017203322020 @default.
- W2801720332 countsByYear W28017203322021 @default.
- W2801720332 countsByYear W28017203322022 @default.
- W2801720332 countsByYear W28017203322023 @default.
- W2801720332 crossrefType "journal-article" @default.
- W2801720332 hasAuthorship W2801720332A5000358111 @default.
- W2801720332 hasAuthorship W2801720332A5011128441 @default.
- W2801720332 hasAuthorship W2801720332A5012591931 @default.
- W2801720332 hasAuthorship W2801720332A5058939020 @default.
- W2801720332 hasAuthorship W2801720332A5058987912 @default.
- W2801720332 hasAuthorship W2801720332A5081251356 @default.
- W2801720332 hasAuthorship W2801720332A5083362426 @default.
- W2801720332 hasBestOaLocation W28017203321 @default.
- W2801720332 hasConcept C121332964 @default.
- W2801720332 hasConcept C123669783 @default.
- W2801720332 hasConcept C148898269 @default.
- W2801720332 hasConcept C164126121 @default.
- W2801720332 hasConcept C178790620 @default.
- W2801720332 hasConcept C181199279 @default.
- W2801720332 hasConcept C185592680 @default.
- W2801720332 hasConcept C2777676563 @default.
- W2801720332 hasConcept C2777728882 @default.
- W2801720332 hasConcept C533411734 @default.
- W2801720332 hasConcept C62520636 @default.
- W2801720332 hasConcept C71240020 @default.
- W2801720332 hasConcept C75473681 @default.
- W2801720332 hasConcept C93391505 @default.
- W2801720332 hasConceptScore W2801720332C121332964 @default.
- W2801720332 hasConceptScore W2801720332C123669783 @default.
- W2801720332 hasConceptScore W2801720332C148898269 @default.