title: Computational consideration on advanced oxidation degradation of phenolic preservative, methylparaben, in water: mechanisms, kinetics, and toxicity assessments.
abstract: Hydroxyl radicals ((•)OH) are strong oxidants that can degrade organic pollutants in advanced oxidation processes (AOPs). The mechanisms, kinetics, and toxicity assessment of the (•)OH-initiated oxidative degradation of the phenolic preservative, methylparaben (MPB), were systematically investigated using a computational approach, as the supplementary information for experimental data. Results showed that MPB can be initially attacked by (•)OH via OH-addition and H-abstraction routes. Among these routes, the (•)OH addition to the C atom at the ortho-position of phenolic hydroxyl group was the most significant route. However, the methyl-H-abstraction route also cannot be neglected. Further, the formed transient intermediates, OH-adduct ((•)MPB-OH1) and dehydrogenated radical ((•)MPB(-H)α), could be easily transformed to several stable degradation products in the presence of O2 and (•)OH. To better understand the potential toxicity of MPB and its products to aquatic organisms, both acute and chronic toxicities were assessed computationally at three trophic levels. Both MPB and its products, particularly the OH-addition products, are harmful to aquatic organisms. Therefore, the application of AOPs to remove MPB should be carefully performed for safe water treatment.
authors.affiliation: State Key Laboratory of Organic Geochemistry and Guangdong Key Laboratory of Environmental Resources Utilization and Protection, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, China; University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Yanpeng
authors.initials: Y
authors.lastname: Gao
authors.affiliation: State Key Laboratory of Organic Geochemistry and Guangdong Key Laboratory of Environmental Resources Utilization and Protection, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, China. Electronic address: antc99@gig.ac.cn.
authors.forename: Taicheng
authors.initials: T
authors.lastname: An
authors.affiliation: State Key Laboratory of Organic Geochemistry and Guangdong Key Laboratory of Environmental Resources Utilization and Protection, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, China; University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Hansun
authors.initials: H
authors.lastname: Fang
authors.affiliation: State Key Laboratory of Organic Geochemistry and Guangdong Key Laboratory of Environmental Resources Utilization and Protection, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, China.
authors.forename: Yuemeng
authors.initials: Y
authors.lastname: Ji
authors.affiliation: State Key Laboratory of Organic Geochemistry and Guangdong Key Laboratory of Environmental Resources Utilization and Protection, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, China.
authors.forename: Guiying
authors.initials: G
authors.lastname: Li
mesh_terms: D000818:Animals; D000460:Chlorophyta / Q000187:drug effects / Q000254:growth & development; D003621:Daphnia / Q000187:drug effects; D005399:Fishes; D017665:Hydroxyl Radical / Q000737:chemistry*; D007700:Kinetics; D007928:Lethal Dose 50; D010084:Oxidation-Reduction; D010226:Parabens / Q000737:chemistry* / Q000633:toxicity; D011310:Preservatives, Pharmaceutical / Q000737:chemistry* / Q000633:toxicity; D014867:Water / Q000737:chemistry
chemical_list: D010226:Parabens; D011310:Preservatives, Pharmaceutical; D014867:Water; D017665:Hydroxyl Radical; C015358:methylparaben
keywords: Advanced oxidation processes; ECOSAR; OH-initialed mechanism; Personal care products; Theoretical investigation