{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T06:43:01Z","timestamp":1789713781612,"version":"4.0.1"},"reference-count":52,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2015,11,1]],"date-time":"2015-11-01T00:00:00Z","timestamp":1446336000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21036006"],"award-info":[{"award-number":["21036006"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21137001"],"award-info":[{"award-number":["21137001"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21373042"],"award-info":[{"award-number":["21373042"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012226","name":"Fundamental Research Funds for the Central Universities of China","doi-asserted-by":"crossref","award":["DUT13RC (3)013"],"award-info":[{"award-number":["DUT13RC (3)013"]}],"id":[{"id":"10.13039\/501100012226","id-type":"DOI","asserted-by":"crossref"}]},{"name":"Karakoram International University Gilgit-Baltistan, Pakistan"},{"DOI":"10.13039\/501100004543","name":"Chinese Scholarship Council","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100004543","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Chemosphere"],"published-print":{"date-parts":[[2015,11]]},"DOI":"10.1016\/j.chemosphere.2015.07.068","type":"journal-article","created":{"date-parts":[[2015,8,18]],"date-time":"2015-08-18T07:01:10Z","timestamp":1439881270000},"page":"765-769","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":13,"special_numbering":"C","title":["Quantum chemical study of the photolysis mechanisms of sulfachloropyridazine and the influence of selected divalent metal ions"],"prefix":"10.1016","volume":"138","author":[{"given":"Shaheen","family":"Shah","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Heming","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xuedan","family":"Song","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ce","family":"Hao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"issue":"11","key":"10.1016\/j.chemosphere.2015.07.068_b0005","doi-asserted-by":"crossref","first-page":"1963","DOI":"10.1016\/j.chemosphere.2006.01.029","article-title":"Occurrence of sulfonamide antimicrobials in private water wells in Washington County, Idaho, USA","volume":"64","author":"Batt","year":"2006","journal-title":"Chemosphere"},{"issue":"10","key":"10.1016\/j.chemosphere.2015.07.068_b0010","first-page":"1153","article-title":"Assessment of sulfonamides occurence in the biosphere","volume":"19","author":"Baran","year":"2012","journal-title":"Ecol. Chem. Eng. A"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0015","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.jhazmat.2011.08.082","article-title":"Effects of the presence of sulfonamides in the environment and their influence on human health","volume":"196","author":"Barana","year":"2011","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0020","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1080\/03601234.2014.858574","article-title":"Photodegradation of sulfonamide antibiotics in simulated and sunlight; implications for their environmental fate","volume":"49","author":"Batchu","year":"2014","journal-title":"J. Environ. Sci. Health B"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0025","doi-asserted-by":"crossref","DOI":"10.1016\/j.scitotenv.2013.09.057","article-title":"Photodegradation of antibiotics under simulated solar radiation: implication for their environmental fate","author":"Batchu","year":"2014","journal-title":"Sci. Total Environ."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0030","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-functional thermochemistry. III. The role of exactexchange","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"issue":"2","key":"10.1016\/j.chemosphere.2015.07.068_b0035","doi-asserted-by":"crossref","first-page":"292","DOI":"10.1016\/j.chemosphere.2006.09.095","article-title":"The dissipation and transport of veterinary antibiotics in a sandy loam soil","volume":"67","author":"Blackwell","year":"2007","journal-title":"Chemosphere"},{"issue":"1","key":"10.1016\/j.chemosphere.2015.07.068_b0040","doi-asserted-by":"crossref","first-page":"13","DOI":"10.1016\/j.chemosphere.2008.11.070","article-title":"Effects of agricultural conditions on the leaching behavior of veterinary antibiotics in soils","volume":"75","author":"Blackwell","year":"2009","journal-title":"Chemosphere"},{"issue":"13","key":"10.1016\/j.chemosphere.2015.07.068_b0045","doi-asserted-by":"crossref","first-page":"6746","DOI":"10.1021\/es303777k","article-title":"Direct photolysis of human metabolites of the antibiotic sulfamethoxazole: evidence for abiotic back-transformation","volume":"47","author":"Bonvin","year":"2012","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0050","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.chemosphere.2015.07.068_b0055","doi-asserted-by":"crossref","first-page":"62","DOI":"10.1063\/1.1904586","article-title":"Time-dependent density functional theory: past, present, and future","volume":"123","author":"Burke","year":"2005","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0060","doi-asserted-by":"crossref","first-page":"120","DOI":"10.1016\/j.scitotenv.2008.06.038","article-title":"Seasonal variations of several pharmaceutical residues in surface water and sewage treatment plants of Han River, Korea","volume":"405","author":"Choi","year":"2008","journal-title":"Sci. Total Environ."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0065","doi-asserted-by":"crossref","first-page":"294","DOI":"10.1002\/jcc.540040303","article-title":"Efficient diffuse function-augmented basis-sets for anion calculations. 3. The 3-21+G basis set for 1strow elements, Li\u2013F","volume":"4","author":"Clark","year":"1983","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0070","doi-asserted-by":"crossref","first-page":"459","DOI":"10.1093\/jac\/43.4.459","article-title":"A review of the role of antibiotics polices in the control of antibiotic resistance","volume":"43","author":"Could","year":"1999","journal-title":"J. Antimicrob. Chemother."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0075","doi-asserted-by":"crossref","first-page":"4074","DOI":"10.1021\/es204621q","article-title":"Electrochemical treatment of the antibiotic sulfachloropyridazine: kinetics, reaction pathways, and toxicity evolution","volume":"46","author":"Dirany","year":"2012","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0080","doi-asserted-by":"crossref","first-page":"724","DOI":"10.1063\/1.1674902","article-title":"Self-consistent molecular orbital methods. 9. Extended Gaussian-type basis for molecular-orbital studies of organic molecules","volume":"54","author":"Ditchfield","year":"1971","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0085","doi-asserted-by":"crossref","first-page":"1630","DOI":"10.1002\/chem.201303705","article-title":"Synergistic effects of lewis bases and substituents on the electronic structure and reactivity of boryl radicals","volume":"20","author":"Dongmei","year":"2014","journal-title":"Chem. A. Eur. J."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0090","doi-asserted-by":"crossref","first-page":"3654","DOI":"10.1063\/1.444267","article-title":"Self-consistent molecular orbital methods. 23. A polarization-type basis set for 2nd-row elements","volume":"77","author":"Francl","year":"1982","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0095","series-title":"Gaussian","author":"Frisch","year":"2009"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0100","doi-asserted-by":"crossref","first-page":"804","DOI":"10.1016\/j.trac.2009.04.006","article-title":"Combining chemical analysis and ecotoxicity to determine environmental exposure and to assess risk from sulfonamides","volume":"28","author":"Garcia-Galan","year":"2009","journal-title":"Trends Anal. Chem."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0105","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1007\/BF00533485","article-title":"Influence of polarization functions on molecular orbital hydrogenation energies","volume":"28","author":"Hariharan","year":"1973","journal-title":"Theor. Chim. Acta"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0110","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1080\/00268977400100171","article-title":"Accuracy of AH equilibrium geometries by single determinant molecular-orbital theory","volume":"27","author":"Hariharan","year":"1974","journal-title":"Mol. Phys."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0115","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1016\/S0048-9697(98)00337-4","article-title":"Occurence of antibiotics in the aquatic environment","volume":"225","author":"Hirsch","year":"1999","journal-title":"Sci. Total. Environ."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0120","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1039\/C1PP05259D","article-title":"Determination of photostability and photodegradation products of moxifloxacin in the presence of metal ions in solutions and solid phase. Kinetics and identification of photoproducts","volume":"11","author":"Hubicka","year":"2012","journal-title":"Photochem. Photobiol. Sci."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0125","doi-asserted-by":"crossref","first-page":"1608","DOI":"10.1086\/320532","article-title":"Resistance to trimethoprim-sulfamethoxazole","volume":"32","author":"Huovinen","year":"2001","journal-title":"Clin. Infect. Dis."},{"issue":"8","key":"10.1016\/j.chemosphere.2015.07.068_b0130","doi-asserted-by":"crossref","first-page":"3235","DOI":"10.1007\/s11356-012-0830-3","article-title":"Detection and quantitative analysis of 21 veterinary drugs in river water using high-pressure liquid chromatography coupled to tandem mass spectrometry","volume":"19","author":"Iglesias","year":"2012","journal-title":"Environ. Sci. Pollut. Res."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0135","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1016\/S0045-6535(00)00573-7","article-title":"Effects of selected metal ions on photodegradation of organophosphorus pesticides sensitized by humic acids","volume":"45","author":"Kamiya","year":"2001","journal-title":"Chemosphere"},{"issue":"3","key":"10.1016\/j.chemosphere.2015.07.068_b0140","doi-asserted-by":"crossref","first-page":"370","DOI":"10.1016\/j.envint.2006.11.017","article-title":"Aquatic toxicity of acetaminophen, carbamazepine, cimetidine, diltiazem and six major sulfonamides, and their potential ecological risks in Korea","volume":"33","author":"Kim","year":"2007","journal-title":"Environ. Int."},{"issue":"7","key":"10.1016\/j.chemosphere.2015.07.068_b0145","doi-asserted-by":"crossref","first-page":"851","DOI":"10.1016\/j.chemosphere.2013.04.041","article-title":"Mechanism and reaction-path dynamics of hydroxyl radical reactions with aromatic hydrocarbons: the case of chlorobenzene","volume":"92","author":"Kovacevic","year":"2013","journal-title":"Chemosphere"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0150","doi-asserted-by":"crossref","first-page":"417","DOI":"10.1016\/j.chemosphere.2008.11.086","article-title":"Antibiotics in the aquatic environment \u2013 a review \u2013 Part","volume":"75","author":"Kummerer","year":"2009","journal-title":"Chemosphere"},{"issue":"8","key":"10.1016\/j.chemosphere.2015.07.068_b0155","doi-asserted-by":"crossref","first-page":"979","DOI":"10.1016\/j.chemosphere.2013.03.018","article-title":"Sorption of fluoroquinolones and sulfonamides in 13 Brazilian soils","volume":"92","author":"Leal","year":"2013","journal-title":"Chemosphere"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0160","doi-asserted-by":"crossref","first-page":"892","DOI":"10.1016\/j.chemosphere.2011.07.008","article-title":"Photolysis of enrofloxacin in aqueous systems under simulated sunlight irradiation: kinetics, mechanism and toxicity of photolysis products","volume":"85","author":"Li","year":"2011","journal-title":"Chemosphere"},{"issue":"19","key":"10.1016\/j.chemosphere.2015.07.068_b0165","doi-asserted-by":"crossref","first-page":"7220","DOI":"10.1021\/es100233w","article-title":"Trends in antibiotic resistance genes occurrence in the Haihe River, China","volume":"44","author":"Luo","year":"2010","journal-title":"Environ. Sci. Technol."},{"issue":"13","key":"10.1016\/j.chemosphere.2015.07.068_b0170","doi-asserted-by":"crossref","first-page":"3533","DOI":"10.1021\/es030653q","article-title":"Occurrence of antimicrobials in the Final effluents of wastewater treatment plants in Canada","volume":"38","author":"Miao","year":"2004","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0175","doi-asserted-by":"crossref","first-page":"1223","DOI":"10.1063\/1.476673","article-title":"6-31G\u2217 basis set for atoms K through Zn","volume":"109","author":"Rassolov","year":"1998","journal-title":"J. Chem. Phys."},{"issue":"5","key":"10.1016\/j.chemosphere.2015.07.068_b0180","doi-asserted-by":"crossref","first-page":"725","DOI":"10.1016\/j.chemosphere.2006.03.026","article-title":"A global perspective on the use, sales, exposure pathways, occurrence, fate and effects of veterinary antibiotics (VAs) in the environment","volume":"65","author":"Sarmah","year":"2006","journal-title":"Chemosphere"},{"issue":"4","key":"10.1016\/j.chemosphere.2015.07.068_b0185","doi-asserted-by":"crossref","first-page":"1148","DOI":"10.1021\/es034685p","article-title":"Pollution-induced community tolerance of soil microbial communities caused by the antibiotic sulfachloropyridazine","volume":"38","author":"Schmitt","year":"2004","journal-title":"Environ. Sci. Technol."},{"issue":"17","key":"10.1016\/j.chemosphere.2015.07.068_b0190","doi-asserted-by":"crossref","first-page":"9716","DOI":"10.1021\/es302020s","article-title":"Prevalence of clinically relevant antibiotic resistance genes in surface water samples collected from Germany and Australia","volume":"46","author":"Stoll","year":"2012","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0195","doi-asserted-by":"crossref","first-page":"01842","DOI":"10.1107\/S1600536805015576","article-title":"Sulfachloropyridazine","volume":"61","author":"Tan","year":"2005","journal-title":"Acta Crystallogr., Sect. E: Struct. Rep. Online"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0200","doi-asserted-by":"crossref","first-page":"1505","DOI":"10.1016\/j.chemosphere.2011.08.051","article-title":"Tetracycline photolysis in natural waters: loss of antibacterial activity","volume":"85","author":"Wammer","year":"2011","journal-title":"Chemosphere"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0205","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1016\/j.chemosphere.2014.03.021","article-title":"Identification of phase II pharmaceutical metabolites in reclaimed water using high resolution benchtop Orbitrap mass spectrometry","volume":"107","author":"Wang","year":"2014","journal-title":"Chemosphere"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0210","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1016\/j.chemosphere.2013.08.066","article-title":"Theoretical investigation on photo-dechlorination mechanism of polychlorinated biphenyls","volume":"95","author":"Wang","year":"2014","journal-title":"Chemosphere"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0215","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1016\/j.chemosphere.2014.03.040","article-title":"Theoretical investigations on direct photolysis mechanisms of polychlorinated diphenyl ethers","volume":"111","author":"Wang","year":"2014","journal-title":"Chemosphere"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0220","doi-asserted-by":"crossref","first-page":"62","DOI":"10.1016\/j.chemosphere.2014.11.007","article-title":"Elucidating triplet-sensitized photolysis mechanisms of sulfadiazine and metal ions effects by quantum chemical calculations","volume":"122","author":"Wang","year":"2015","journal-title":"Chemosphere"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0225","doi-asserted-by":"crossref","first-page":"1408","DOI":"10.1016\/j.chemosphere.2010.11.067","article-title":"Occurrence of veterinary antibiotics in animal wastewater and surface water around farms in Jiangsu Province, China","volume":"82","author":"Wei","year":"2011","journal-title":"Chemosphere"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0230","doi-asserted-by":"crossref","first-page":"7236","DOI":"10.1021\/es060337m","article-title":"Water hardness as a photochemical parameter: tetracycline photolysis as a function of calcium concentration, magnesium concentration, and pH","volume":"40","author":"Werner","year":"2006","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0235","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1016\/j.cattod.2010.02.068","article-title":"Photocatalytic degradation kinetics and mechanism of environmental pharmaceuticals in aqueous suspension of TiO2: a case of sulfa drugs","volume":"153","author":"Yang","year":"2010","journal-title":"Catal. Today"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0240","doi-asserted-by":"crossref","first-page":"198","DOI":"10.1016\/j.jhazmat.2013.01.078","article-title":"Inhibitions on the behavior and growth of the nematode progeny after prenatal exposure to sulfonamides at micromolar concentrations","volume":"250\u2013251","author":"Yu","year":"2013","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.chemosphere.2015.07.068_b0245","doi-asserted-by":"crossref","first-page":"167","DOI":"10.1016\/j.chemosphere.2013.11.038","article-title":"Biocompatibility and antibacterial activity of photolytic products of sulfonamides","volume":"100","author":"Zessel","year":"2014","journal-title":"Chemosphere"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0250","doi-asserted-by":"crossref","first-page":"4788","DOI":"10.1021\/jp8083666","article-title":"Excited state electronic structures and photochemistry of heterocyclic annulated perylene (HAP) materials tuned by heteroatoms: S, Se, N, O, C, Si, and B","volume":"113","author":"Zhao","year":"2009","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.chemosphere.2015.07.068_b0255","doi-asserted-by":"crossref","first-page":"404","DOI":"10.1021\/ar200135h","article-title":"Hydrogen bonding in the electronic excited state","volume":"45","author":"Zhao","year":"2012","journal-title":"Acc. Chem. Res."},{"issue":"5","key":"10.1016\/j.chemosphere.2015.07.068_b0260","doi-asserted-by":"crossref","first-page":"901","DOI":"10.1016\/j.chemosphere.2007.06.080","article-title":"Theoretical study on the chemical properties of polybrominated diphenyl ethers","volume":"70","author":"Zhao","year":"2008","journal-title":"Chemosphere"}],"container-title":["Chemosphere"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0045653515007894?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0045653515007894?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2019,10,28]],"date-time":"2019-10-28T23:17:20Z","timestamp":1572304640000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0045653515007894"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,11]]},"references-count":52,"alternative-id":["S0045653515007894"],"URL":"https:\/\/doi.org\/10.1016\/j.chemosphere.2015.07.068","relation":{},"ISSN":["0045-6535"],"issn-type":[{"value":"0045-6535","type":"print"}],"subject":[],"published":{"date-parts":[[2015,11]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Quantum chemical study of the photolysis mechanisms of sulfachloropyridazine and the influence of selected divalent metal ions","name":"articletitle","label":"Article Title"},{"value":"Chemosphere","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.chemosphere.2015.07.068","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"Copyright \u00a9 2015 Published by Elsevier Ltd.","name":"copyright","label":"Copyright"}]}}