{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,12]],"date-time":"2026-09-12T19:29:49Z","timestamp":1789241389339,"version":"build-2803163510"},"reference-count":43,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["42330718"],"award-info":[{"award-number":["42330718"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100013058","name":"Jiangsu Provincial Key Research and Development Program","doi-asserted-by":"publisher","award":["BE2021706"],"award-info":[{"award-number":["BE2021706"]}],"id":[{"id":"10.13039\/501100013058","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Environmental Research"],"published-print":{"date-parts":[[2025,1]]},"DOI":"10.1016\/j.envres.2024.120273","type":"journal-article","created":{"date-parts":[[2024,11,16]],"date-time":"2024-11-16T16:35:06Z","timestamp":1731774906000},"page":"120273","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":2,"special_numbering":"P2","title":["New insight into linear substituents influencing electrooxidation treatment of sulfonamide antibiotics: Linking kinetics, pathways, toxicity, and active species with density functional theory"],"prefix":"10.1016","volume":"264","author":[{"ORCID":"https:\/\/orcid.org\/0009-0002-2030-5445","authenticated-orcid":false,"given":"Tianzi","family":"Yang","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qilin","family":"Wang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuan","family":"Tao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuanyuan","family":"Sun","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jichun","family":"Wu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.envres.2024.120273_b1","doi-asserted-by":"crossref","first-page":"473","DOI":"10.2165\/00128071-200304070-00004","article-title":"Topical acne drugs: review of clinical properties, systemic exposure, and safety","volume":"4","author":"Akhavan","year":"2003","journal-title":"Am. J. Clin. Dermatol."},{"issue":"1","key":"10.1016\/j.envres.2024.120273_b2","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1016\/j.jelechem.2005.03.009","article-title":"Advancements in the local reaction center electron transfer theory and the transition state structure in the first step of oxygen reduction over platinum","volume":"580","author":"Anderson","year":"2005","journal-title":"J. Electroanal. Chem."},{"key":"10.1016\/j.envres.2024.120273_b3","doi-asserted-by":"crossref","first-page":"64","DOI":"10.1016\/j.watres.2018.12.007","article-title":"Elucidation of stoichiometric efficiency, radical generation and transformation pathway during catalytic oxidation of sulfamethoxazole via peroxymonosulfate activation","volume":"151","author":"Bao","year":"2019","journal-title":"Water Res."},{"issue":"14","key":"10.1016\/j.envres.2024.120273_b4","doi-asserted-by":"crossref","first-page":"3933","DOI":"10.1021\/es0353053","article-title":"Photochemical fate of sulfa drugs in the aquatic environment: sulfa drugs containing five-membered heterocyclic groups","volume":"38","author":"Boreen","year":"2004","journal-title":"Environ. Sci. Technol."},{"issue":"10","key":"10.1016\/j.envres.2024.120273_b5","doi-asserted-by":"crossref","first-page":"3630","DOI":"10.1021\/es048331p","article-title":"Triplet-sensitized photodegradation of sulfa drugs containing six-membered heterocyclic groups: identification of an SO2 extrusion photoproduct","volume":"39","author":"Boreen","year":"2005","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.envres.2024.120273_b6","series-title":"Advanced Organic Chemistry: Part B: Reactions and Synthesis, vol. 3","author":"Carey","year":"2007"},{"issue":"3","key":"10.1016\/j.envres.2024.120273_b7","doi-asserted-by":"crossref","first-page":"596","DOI":"10.1021\/acs.accounts.8b00611","article-title":"The prospect of electrochemical technologies advancing worldwide water treatment","volume":"52","author":"Chaplin","year":"2019","journal-title":"Accounts Chem. Res."},{"issue":"23","key":"10.1016\/j.envres.2024.120273_b8","doi-asserted-by":"crossref","first-page":"9352","DOI":"10.1021\/j100023a009","article-title":"Investigation of donor-acceptor interactions: a charge decomposition analysis using fragment molecular orbitals","volume":"99","author":"Dapprich","year":"1995","journal-title":"J. Phys. Chem."},{"issue":"6","key":"10.1016\/j.envres.2024.120273_b9","doi-asserted-by":"crossref","first-page":"736","DOI":"10.1002\/(SICI)1521-3773(19990315)38:6<736::AID-ANIE736>3.0.CO;2-R","article-title":"Hydrogen bonding, hydrophobic interactions, and failure of the rigid receptor hypothesis","volume":"38","author":"Davis","year":"1999","journal-title":"Angew. Chem., Int. Ed."},{"key":"10.1016\/j.envres.2024.120273_b10","article-title":"Recent advances in electrochemical water technologies for the treatment of antibiotics: A short review","volume":"26","author":"dos Santos","year":"2021","journal-title":"Curr. Opin. Electrochem."},{"issue":"5","key":"10.1016\/j.envres.2024.120273_b11","doi-asserted-by":"crossref","first-page":"2695","DOI":"10.1021\/acs.est.8b06535","article-title":"Oxidation of sulfonamide antibiotics of six-membered heterocyclic moiety by ferrate (VI): kinetics and mechanistic insight into SO2 extrusion","volume":"53","author":"Feng","year":"2019","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.envres.2024.120273_b12","series-title":"Gaussian 16 Revision A.03","author":"Frisch","year":"2016"},{"issue":"1","key":"10.1016\/j.envres.2024.120273_b13","doi-asserted-by":"crossref","first-page":"278","DOI":"10.1021\/ja055856o","article-title":"Mechanism of N2O reduction by the \u03bc4-s tetranuclear CuZ cluster of nitrous oxide reductase","volume":"128","author":"Gorelsky","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.envres.2024.120273_b14","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1007\/BF00549096","article-title":"Bonded-atom fragments for describing molecular charge densities","volume":"44","author":"Hirshfeld","year":"1977","journal-title":"Theoret. Chim. Acta"},{"key":"10.1016\/j.envres.2024.120273_b15","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.watres.2015.09.005","article-title":"Thermo activated persulfate oxidation of antibiotic sulfamethoxazole and structurally related compounds","volume":"87","author":"Ji","year":"2015","journal-title":"Water Res."},{"issue":"32","key":"10.1016\/j.envres.2024.120273_b16","doi-asserted-by":"crossref","first-page":"16066","DOI":"10.1021\/jp063552y","article-title":"Aqueous solvation free energies of ions and ion- water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton","volume":"110","author":"Kelly","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.envres.2024.120273_b17","doi-asserted-by":"crossref","first-page":"23887","DOI":"10.1007\/s11356-020-11715-x","article-title":"Photochemical persistence of sulfa drugs in aqueous medium: kinetic study and mathematical simulations","volume":"28","author":"Lastre-Acosta","year":"2021","journal-title":"Environ. Sci. Pollut. Res."},{"issue":"11","key":"10.1016\/j.envres.2024.120273_b18","doi-asserted-by":"crossref","first-page":"1059","DOI":"10.1021\/acs.estlett.3c00536","article-title":"Riverine antibiotics from animal production and wastewater","volume":"10","author":"Li","year":"2023","journal-title":"Environ. Sci. Technol. Lett,"},{"key":"10.1016\/j.envres.2024.120273_b19","doi-asserted-by":"crossref","DOI":"10.1016\/j.watres.2021.117463","article-title":"Abiotic transformation and ecotoxicity change of sulfonamide antibiotics in environmental and water treatment processes: A critical review","volume":"202","author":"Li","year":"2021","journal-title":"Water Res."},{"issue":"4","key":"10.1016\/j.envres.2024.120273_b20","doi-asserted-by":"crossref","first-page":"1505","DOI":"10.1021\/acs.iecr.9b06228","article-title":"Effect of radical species and operating parameters on the degradation of sulfapyridine using a UV\/chlorine system","volume":"59","author":"Liu","year":"2020","journal-title":"Ind. Eng. Chem. Res."},{"issue":"8","key":"10.1016\/j.envres.2024.120273_b21","doi-asserted-by":"crossref","DOI":"10.1063\/5.0216272","article-title":"A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn","volume":"161","author":"Lu","year":"2024","journal-title":"J. Chem. Phys."},{"issue":"5","key":"10.1016\/j.envres.2024.120273_b22","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.envres.2024.120273_b23","doi-asserted-by":"crossref","first-page":"631","DOI":"10.1002\/9783527829941.ch31","article-title":"Realization of conceptual density functional theory and information-theoretic approach in multiwfn program","volume":"2","author":"Lu","year":"2022","journal-title":"Concept. Density Funct. Theory: Towards New Chem. React. Theory"},{"issue":"10","key":"10.1016\/j.envres.2024.120273_b24","doi-asserted-by":"crossref","first-page":"1821","DOI":"10.1021\/tx500267x","article-title":"Antibacterial activity of sulfamethoxazole transformation products (TPs): general relevance for sulfonamide TPs modified at the para position","volume":"27","author":"Majewsky","year":"2014","journal-title":"Chem. Res. Toxicol."},{"issue":"15","key":"10.1016\/j.envres.2024.120273_b25","doi-asserted-by":"crossref","first-page":"8094","DOI":"10.1021\/acs.jpcc.9b11450","article-title":"Water oxidation on TiO2: A comparative DFT study of 1e\u2013, 2e\u2013, and 4e\u2013processes on rutile, anatase, and brookite","volume":"124","author":"Malik","year":"2020","journal-title":"J. Phys. Chem. C"},{"issue":"1","key":"10.1016\/j.envres.2024.120273_b26","doi-asserted-by":"crossref","first-page":"155","DOI":"10.1146\/annurev.pc.15.100164.001103","article-title":"Chemical and electrochemical electron-transfer theory","volume":"15","author":"Marcus","year":"1964","journal-title":"Annu. Rev. Phys. Chem."},{"issue":"8","key":"10.1016\/j.envres.2024.120273_b27","doi-asserted-by":"crossref","first-page":"1111","DOI":"10.1002\/anie.199311113","article-title":"Electron transfer reactions in chemistry: theory and experiment (nobel lecture)","volume":"32","author":"Marcus","year":"1993","journal-title":"Angew. Chem., Int. Ed. Engl."},{"issue":"1\u20132","key":"10.1016\/j.envres.2024.120273_b28","doi-asserted-by":"crossref","first-page":"251","DOI":"10.1016\/S0022-0728(97)00091-0","article-title":"Electron transfer reactions in chemistry theory and experiment","volume":"438","author":"Marcus","year":"1997","journal-title":"J. Electroanal. Chem."},{"issue":"13","key":"10.1016\/j.envres.2024.120273_b29","doi-asserted-by":"crossref","first-page":"7234","DOI":"10.1021\/acs.est.9b01131","article-title":"Insights into the fate and removal of antibiotics in engineered biological treatment systems: a critical review","volume":"53","author":"Oberoi","year":"2019","journal-title":"Environ. Sci. Technol."},{"issue":"14","key":"10.1016\/j.envres.2024.120273_b30","doi-asserted-by":"crossref","first-page":"4049","DOI":"10.1021\/ja00326a036","article-title":"Density functional approach to the frontier-electron theory of chemical reactivity","volume":"106","author":"Parr","year":"1984","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.envres.2024.120273_b31","doi-asserted-by":"crossref","first-page":"208","DOI":"10.1016\/j.envpol.2012.09.011","article-title":"Identification and dynamic modeling of biomarkers for bacterial uptake and effect of sulfonamide antimicrobials","volume":"172","author":"Richter","year":"2013","journal-title":"Environ. Pollut."},{"key":"10.1016\/j.envres.2024.120273_b32","doi-asserted-by":"crossref","DOI":"10.1016\/j.envint.2020.105733","article-title":"Antibiotic residues in final effluents of European wastewater treatment plants and their impact on the aquatic environment","volume":"140","author":"Rodriguez-Mozaz","year":"2020","journal-title":"Environ. Int."},{"issue":"40","key":"10.1016\/j.envres.2024.120273_b33","doi-asserted-by":"crossref","first-page":"7787","DOI":"10.1021\/jp982638r","article-title":"The proton\u2019s absolute aqueous enthalpy and gibbs free energy of solvation from cluster-ion solvation data","volume":"102","author":"Tissandier","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.envres.2024.120273_b34","doi-asserted-by":"crossref","first-page":"221","DOI":"10.3389\/fmicb.2013.00221","article-title":"Antimicrobial resistance in commensal escherichia coli isolated from animals at slaughter","volume":"4","author":"Wasyl","year":"2013","journal-title":"Front. Microbiol."},{"issue":"29","key":"10.1016\/j.envres.2024.120273_b35","doi-asserted-by":"crossref","first-page":"10629","DOI":"10.1021\/acs.est.2c06491","article-title":"A comparative study on the oxidation mechanisms of substituted phenolic pollutants by ferrate (VI) through experiments and density functional theory calculations","volume":"57","author":"Wu","year":"2022","journal-title":"Environ. Sci. Technol."},{"issue":"04","key":"10.1016\/j.envres.2024.120273_b36","doi-asserted-by":"crossref","first-page":"111","DOI":"10.12677\/JAPC.2015.44013","article-title":"Generalized charge decomposition analysis (GCDA) method","volume":"4","author":"Xiao","year":"2015","journal-title":"J. Adv. Phys. Chem."},{"issue":"12","key":"10.1016\/j.envres.2024.120273_b37","doi-asserted-by":"crossref","first-page":"8784","DOI":"10.1021\/acs.est.2c00464","article-title":"Effects of molecular structure on organic contaminants\u2019 degradation efficiency and dominant ROS in the advanced oxidation process with multiple ROS","volume":"56","author":"Xie","year":"2022","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.envres.2024.120273_b38","doi-asserted-by":"crossref","first-page":"196","DOI":"10.1016\/j.watres.2017.03.054","article-title":"Degradation of sulfamethoxazole by UV, UV\/H2O2 and UV\/persulfate (PDS): formation of oxidation products and effect of bicarbonate","volume":"118","author":"Yang","year":"2017","journal-title":"Water Res."},{"issue":"16","key":"10.1016\/j.envres.2024.120273_b39","doi-asserted-by":"crossref","first-page":"11111","DOI":"10.1021\/acs.est.2c01017","article-title":"Multiple roles of dissolved organic matter in advanced oxidation processes","volume":"56","author":"Yang","year":"2022","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.envres.2024.120273_b40","doi-asserted-by":"crossref","DOI":"10.1016\/j.watres.2019.115374","article-title":"New insight into the substituents affecting the peroxydisulfate nonradical oxidation of sulfonamides in water","volume":"171","author":"Yin","year":"2020","journal-title":"Water Res."},{"issue":"5","key":"10.1016\/j.envres.2024.120273_b41","doi-asserted-by":"crossref","first-page":"3056","DOI":"10.1021\/es504799n","article-title":"Degradation of pharmaceuticals and metabolite in synthetic human urine by UV, UV\/H2O2, and UV\/PDS","volume":"49","author":"Zhang","year":"2015","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.envres.2024.120273_b42","doi-asserted-by":"crossref","first-page":"201","DOI":"10.1016\/j.scitotenv.2019.07.259","article-title":"Sulfate radical-based oxidation of the antibiotics sulfamethoxazole, sulfisoxazole, sulfathiazole, and sulfamethizole: the role of five-membered heterocyclic rings","volume":"692","author":"Zhou","year":"2019","journal-title":"Sci. Total Environ."},{"key":"10.1016\/j.envres.2024.120273_b43","doi-asserted-by":"crossref","first-page":"705","DOI":"10.1016\/j.scitotenv.2019.03.277","article-title":"Degradation of sulfadimethoxine by permanganate in aquatic environment: influence factors, intermediate products and theoretical study","volume":"671","author":"Zhuang","year":"2019","journal-title":"Sci. Total Environ."}],"container-title":["Environmental Research"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0013935124021807?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0013935124021807?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2024,12,8]],"date-time":"2024-12-08T01:19:41Z","timestamp":1733620781000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0013935124021807"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,1]]},"references-count":43,"alternative-id":["S0013935124021807"],"URL":"https:\/\/doi.org\/10.1016\/j.envres.2024.120273","relation":{},"ISSN":["0013-9351"],"issn-type":[{"value":"0013-9351","type":"print"}],"subject":[],"published":{"date-parts":[[2025,1]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"New insight into linear substituents influencing electrooxidation treatment of sulfonamide antibiotics: Linking kinetics, pathways, toxicity, and active species with density functional theory","name":"articletitle","label":"Article Title"},{"value":"Environmental Research","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.envres.2024.120273","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2024 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"120273"}}