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• W4327905440 startingPage "131233" @default.
• W4327905440 abstract "In this work, the hydroxylation mechanisms and kinetics of some emerging disinfection byproducts (DBPs) have been systematically investigated through theoretical calculation methods. Five chlorophenols and eleven halogenated pyridinols were chosen as the model compounds to study their pH-dependent reaction laws in UV/H2O2 system. For the reactions of HO• with 37 different dissociation forms, radical adduct formation (RAF) was the main reaction pathway, and the reactivity decreased with the increase of halogenation degree. The kapp values (at 298 K) increased with the increase of pH from 0 to 10, and decreased with the increase of pH from 10 to 14. Compared with phenol, the larger the chlorination degree in chlorophenols was, the stronger the pH sensitivity of the kapp values; compared with chlorophenols, the pH sensitivity in halogenated pyridinols was further enhanced. As the pH increased from 2 to 10.5, the degradation efficiency increased at first and then decreased. With the increase of halogenation degree, the degradation efficiency range increased, the pH sensitivity increased, the optimal degradation efficiency slightly increased, and the optimal degradation pH value decreased. The ecotoxicity and bioaccumulation of most hydroxylated products were lower than their parental compounds. These findings provided meaningful insights into the strong pH-dependent hydroxylation of emerging DBPs on molecular level." @default.
• W4327905440 created "2023-03-21" @default.
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• W4327905440 date "2023-06-01" @default.
• W4327905440 modified "2023-10-13" @default.
• W4327905440 title "Hydroxylation of some emerging disinfection byproducts (DBPs) in water environment: Halogenation induced strong pH-dependency" @default.
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• W4327905440 doi "https://doi.org/10.1016/j.jhazmat.2023.131233" @default.
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