Key structural features promoting radical driven degradation of emerging contaminants in water.

[1]  L. Chai,et al.  Kinetic and mechanistic aspects of hydroxyl radical‒mediated degradation of naproxen and reaction intermediates. , 2018, Water research.

[2]  Jo A. Banda,et al.  Contaminants of emerging concern presence and adverse effects in fish: A case study in the Laurentian Great Lakes. , 2018, Environmental pollution.

[3]  E. Lima,et al.  Removal of emerging contaminants from the environment by adsorption. , 2018, Ecotoxicology and environmental safety.

[4]  Shizong Wang,et al.  Activation of persulfate (PS) and peroxymonosulfate (PMS) and application for the degradation of emerging contaminants , 2018 .

[5]  L. Chai,et al.  Quantitative structure-activity relationships for reactivities of sulfate and hydroxyl radicals with aromatic contaminants through single-electron transfer pathway. , 2018, Journal of hazardous materials.

[6]  L. Chai,et al.  UV direct photolysis of sulfamethoxazole and ibuprofen: An experimental and modelling study. , 2018, Journal of hazardous materials.

[7]  L. Chai,et al.  Mechanistic insight into reactivity of sulfate radical with aromatic contaminants through single-electron transfer pathway , 2017 .

[8]  M. Farzadkia,et al.  Contaminants of emerging concern: a review of new approach in AOP technologies , 2017, Environmental Monitoring and Assessment.

[9]  L. Chai,et al.  Quantitative structure–activity relationship for the apparent rate constants of aromatic contaminants oxidized by ferrate (VI) , 2017 .

[10]  Chong-Jian Tang,et al.  Chemical structure-based predictive model for the oxidation of trace organic contaminants by sulfate radical. , 2017, Water research.

[11]  T. Bolanča,et al.  Prediction of biodegradability of aromatics in water using QSAR modeling. , 2017, Ecotoxicology and environmental safety.

[12]  L. Chai,et al.  A novel model to predict gas-phase hydroxyl radical oxidation kinetics of polychlorinated compounds. , 2017, Chemosphere.

[13]  Shuwen Yan,et al.  Kinetic Study of Hydroxyl and Sulfate Radical-Mediated Oxidation of Pharmaceuticals in Wastewater Effluents. , 2017, Environmental science & technology.

[14]  J. Chovelon,et al.  Elimination of sulfaclozine from water with SO4− radicals: Evaluation of different persulfate activation methods , 2017 .

[15]  Comparative study on photooxidative treatment of diclofenac: Response surface and mechanistic modeling , 2016 .

[16]  J. L. Acero,et al.  Oxidation of the emerging contaminants amitriptyline hydrochloride, methyl salicylate and 2‐phenoxyethanol by persulfate activated by UV irradiation , 2016 .

[17]  Dong Chen,et al.  Rate constants of hydroxyl radical oxidation of polychlorinated biphenyls in the gas phase: A single-descriptor based QSAR and DFT study. , 2016, Environmental pollution.

[18]  Gang Yu,et al.  Occurrence and discharge of pharmaceuticals and personal care products in dewatered sludge from WWTPs in Beijing and Shenzhen , 2016 .

[19]  Zhihui Yang,et al.  Quantitative Structure--Activity Relationship (QSAR) for the Oxidation of Trace Organic Contaminants by Sulfate Radical. , 2015, Environmental science & technology.

[20]  Jun Ma,et al.  Simulation and comparative study on the oxidation kinetics of atrazine by UV/H₂O₂, UV/HSO₅⁻ and UV/S₂O₈²⁻. , 2015, Water research.

[21]  T. Hwang,et al.  Comparative evaluation of ibuprofen removal by UV/H2O2 and UV/S2O82− processes for wastewater treatment , 2015 .

[22]  Treavor H. Boyer,et al.  Degradation of pharmaceuticals and metabolite in synthetic human urine by UV, UV/H2O2, and UV/PDS. , 2015, Environmental science & technology.

[23]  M. Geisler,et al.  Degradation of chlorotriazine pesticides by sulfate radicals and the influence of organic matter. , 2015, Environmental science & technology.

[24]  U. Gunten,et al.  Compilation of kinetics and mechanisms for the oxidative transformation of organic substances , 2015 .

[25]  D. Dionysiou,et al.  Modeling of photooxidative degradation of aromatics in water matrix; combination of mechanistic and structural-relationship approach , 2014 .

[26]  Y. Yoon,et al.  Kinetics and degradation mechanism of clofibric acid and diclofenac in UV photolysis and UV/H2O2 reaction , 2014 .

[27]  D. Fatta-Kassinos,et al.  Degradation kinetics and mechanism of β-lactam antibiotics by the activation of H2O2 and Na2S2O8 under UV-254nm irradiation. , 2014, Journal of hazardous materials.

[28]  Linda K. Weavers,et al.  Kinetics and mechanism of sonochemical degradation of pharmaceuticals in municipal wastewater. , 2014, Environmental science & technology.

[29]  Kinetic and Mechanistic Studies on the Removal of Cyanotoxins and Antibiotics with Hydroxyl and Sulfate Radical Based Advanced Oxidation Processes , 2014 .

[30]  Tuqiao Zhang,et al.  Degradation of atenolol by UV/peroxymonosulfate: kinetics, effect of operational parameters and mechanism. , 2013, Chemosphere.

[31]  B. Wols,et al.  Degradation of 40 selected pharmaceuticals by UV/H2O2. , 2013, Water research.

[32]  D. Barceló,et al.  Occurrence and behavior of pesticides in wastewater treatment plants and their environmental impact. , 2013, The Science of the total environment.

[33]  W. J. Cooper,et al.  Degradation of diclofenac by advanced oxidation and reduction processes: kinetic studies, degradation pathways and toxicity assessments. , 2013, Water research.

[34]  J. L. Acero,et al.  Elimination of the Emerging Contaminants Amitriptyline Hydrochloride, Methyl Salicylate, and 2-Phenoxyethanol in Ultrapure Water and Secondary Effluents by Photolytic and Radicalary Pathways , 2012 .

[35]  U. von Gunten,et al.  Quantitative structure-activity relationships (QSARs) for the transformation of organic micropollutants during oxidative water treatment. , 2012, Water research.

[36]  J. Santos,et al.  Occurrence of pharmaceutical compounds in wastewater and sludge from wastewater treatment plants: removal and ecotoxicological impact of wastewater discharges and sludge disposal. , 2012, Journal of hazardous materials.

[37]  Dionysios D. Dionysiou,et al.  Advanced oxidation processes for water treatment , 2012 .

[38]  Moussa Mahdi Ahmed,et al.  Sulfate radical anion oxidation of diclofenac and sulfamethoxazole for water decontamination , 2012 .

[39]  B. Wols,et al.  Review of photochemical reaction constants of organic micropollutants required for UV advanced oxidation processes in water. , 2012, Water research.

[40]  Kunal Roy,et al.  Electrotopological state atom (E-state) index in drug design, QSAR, property prediction and toxicity assessment. , 2012, Current computer-aided drug design.

[41]  Bing Yi,et al.  Predicting reaction rate constants of ozone with organic compounds from radical structures , 2012 .

[42]  H. O. Ogunsuyi,et al.  Determination of Hydroxyl Radical in Seto Inland Sea and its Potential to Degrade Irgarol , 2012 .

[43]  S. Tlili,et al.  Removal of carbamazepine from urban wastewater by sulfate radical oxidation , 2011 .

[44]  Minsheng Huang,et al.  Influence factor of 17beta-estradiol photodegradation by heterogeneous Fenton reaction. , 2010, Journal of environmental monitoring : JEM.

[45]  Paola Gramatica,et al.  CHEMOMETRIC METHODS AND THEORETICAL MOLECULAR DESCRIPTORS IN PREDICTIVE QSAR MODELING OF THE ENVIRONMENTAL BEHAVIOR OF ORGANIC POLLUTANTS , 2010 .

[46]  W. J. Cooper,et al.  Degradation of tetracycline antibiotics: Mechanisms and kinetic studies for advanced oxidation/reduction processes. , 2010, Chemosphere.

[47]  J. Crittenden,et al.  Development of a group contribution method to predict aqueous phase hydroxyl radical (HO*) reaction rate constants. , 2009, Environmental science & technology.

[48]  Jerzy Leszczynski,et al.  Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: a QSAR study. , 2009, Chemosphere.

[49]  W. J. Cooper,et al.  Radiolysis studies on the destruction of microcystin-LR in aqueous solution by hydroxyl radicals. , 2009, Environmental science & technology.

[50]  S. Morimoto,et al.  A pulse radiolysis study on the reactions of hydroxyl radical and sulfate radical anion with guanidine derivatives in aqueous solution , 2008 .

[51]  W. J. Cooper,et al.  Free-radical destruction of beta-lactam antibiotics in aqueous solution. , 2008, The journal of physical chemistry. A.

[52]  T. Ternes,et al.  Ozonation of reverse osmosis concentrate: kinetics and efficiency of beta blocker oxidation. , 2008, Water research.

[53]  Roberto Todeschini,et al.  Descriptors from Molecular Geometry , 2008 .

[54]  D. Truhlar,et al.  The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .

[55]  Gerta Rücker,et al.  y-Randomization and Its Variants in QSPR/QSAR , 2007, J. Chem. Inf. Model..

[56]  J. Stewart.  Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements , 2007, Journal of molecular modeling.

[57]  J. Meriluoto,et al.  Selective oxidation of key functional groups in cyanotoxins during drinking water ozonation. , 2007, Environmental science & technology.

[58]  Alfredo Mayall Simas,et al.  RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I , 2006, J. Comput. Chem..

[59]  Michael C. Dodd,et al.  Oxidation of antibacterial molecules by aqueous ozone: moiety-specific reaction kinetics and application to ozone-based wastewater treatment. , 2006, Environmental science & technology.

[60]  Paola Gramatica,et al.  A tool for the assessment of VOC degradability by tropospheric oxidants starting from chemical structure , 2004 .

[61]  Paola Gramatica,et al.  Validated QSAR Prediction of OH Tropospheric Degradation of VOCs: Splitting into Training-Test Sets and Consensus Modeling , 2004, J. Chem. Inf. Model..

[62]  F. Beltrán.  Ozone‚ÄìUV Radiation‚ÄìHydrogen Peroxide Oxidation Technologies , 2003 .

[63]  浩司 小坂,et al.  フタル酸ジ-n-ブチルおよび17β-エストラジオールのオゾン，ヒドロキシルラジカルとの反応速度定数の測定 , 2003 .

[64]  Mark A. Ratner,et al.  6‐31G* basis set for third‐row atoms , 2001, J. Comput. Chem..

[65]  Hein Putter,et al.  The bootstrap: a tutorial , 2000 .

[66]  Ernesto Estrada,et al.  Edge Adjacency Relationships and Molecular Topographic Descriptors. Definition and QSAR Applications , 1996, J. Chem. Inf. Comput. Sci..

[67]  Z. Alfassi,et al.  Rate constants for reactions of SO4˙− radicals in acetonitrile , 1993 .

[68]  Lemont B. Kier,et al.  The electrotopological state: structure information at the atomic level for molecular graphs , 1991, J. Chem. Inf. Comput. Sci..

[69]  Lemont B. Kier,et al.  The Electrotopological State: An Atom Index for QSAR , 1991 .

[70]  R. Huie,et al.  Rate constants for hydrogen abstraction reactions of the sulfate radical, SO4−. Alcohols , 1989 .

[71]  G. Buxton,et al.  Critical Review of rate constants for reactions of hydrated electrons, hydrogen atoms and hydroxyl radicals (⋅OH/⋅O− in Aqueous Solution , 1988 .

[72]  P. Neta,et al.  Rate Constants for Reactions of Inorganic Radicals in Aqueous Solution , 1979 .

[73]  R. W. Fessenden,et al.  Rate constants and mechanism of reaction of sulfate radical anion with aromatic compounds , 2002 .

[74]  G. Adams,et al.  Reactivity of the Hydroxyl Radical in Aqueous Solutions. , 1973 .

[75]  I. Kolthoff,et al.  The Chemistry of Persulfate. I. The Kinetics and Mechanism of the Decomposition of the Persulfate Ion in Aqueous Medium1 , 1951 .