title: Genotoxicity of quinolone antibiotics in chlorination disinfection treatment: formation and QSAR simulation.
abstract: Lots of unexpected disinfection by-products were formed during the chlorination disinfection of contaminated water bodies, leading to a potential threat to human health and ecological safety. In this study, SOS/umu assay was used to trace the genotoxicity variation of 20 quinolone compounds during the chlorination disinfection. Furthermore, two- and three-dimensional quantitative structure-activity relationship models were developed based on the electronic and hydrophobic properties of the quinolones, which were used to quantify the impact of the different structural features of the compounds on their genotoxicity variation. The results revealed that quinolones bearing hydrophilic substituents with less H-bond donors and negative charge at the 1-position of the quinolone ring exhibited a positive correlation with genotoxicity elevation. More notably, the chlorination of quinolones in both ultrapure water and secondary effluent matrices provided comparable levels of genotoxicity, indicating that our research could potentially be used to evaluate the environmental risk of quinolone antibiotics in chlorination disinfection treatment.
authors.affiliation: State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing, 100085, People's Republic of China.|University of Chinese Academy of Sciences, Beijing, 100049, People's Republic of China.|College of Biological Science and Engineering, Beifang University of Nationalities, Yinchuan, 750021, Ningxia Province, People's Republic of China.
authors.forename: Min
authors.initials: M
authors.lastname: Li
authors.affiliation: State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing, 100085, People's Republic of China. weidb@rcees.ac.cn.|University of Chinese Academy of Sciences, Beijing, 100049, People's Republic of China. weidb@rcees.ac.cn.
authors.forename: Dongbin
authors.initials: D
authors.lastname: Wei
authors.affiliation: State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing, 100085, People's Republic of China.|University of Chinese Academy of Sciences, Beijing, 100049, People's Republic of China.
authors.forename: Yuguo
authors.initials: Y
authors.lastname: Du
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry* / Q000494:pharmacology; D002713:Chlorine / Q000737:chemistry*; D004249:DNA Damage; D004202:Disinfectants / Q000737:chemistry; D004203:Disinfection; D050296:Microbial Viability / Q000187:drug effects; D021281:Quantitative Structure-Activity Relationship; D015363:Quinolones / Q000737:chemistry* / Q000494:pharmacology; D012486:Salmonella typhimurium / Q000187:drug effects / Q000235:genetics; D014874:Water Pollutants, Chemical / Q000737:chemistry* / Q000494:pharmacology; D018508:Water Purification
chemical_list: D000900:Anti-Bacterial Agents; D004202:Disinfectants; D015363:Quinolones; D014874:Water Pollutants, Chemical; D002713:Chlorine
keywords: Chlorination; CoMSIA; Disinfection; Genotoxicity; QSAR; Quinolone