Theoretical Calculation on the Reaction Mechanisms, Kinetics and Toxicity of Acetaminophen Degradation Initiated by Hydroxyl and Sulfate Radicals in the Aqueous Phase.

ABSTRACT: The •OH and SO4•- play a vital role on degrading pharmaceutical contaminants in water. In this paper, theoretical calculations have been used to discuss the degradation mechanisms, kinetics and ecotoxicity of acetaminophen (AAP) initiated by •OH and SO4•-. Two significant reaction mechanisms of radical adduct formation (RAF) and formal hydrogen atom transfer (FHAT) were investigated deeply. The results showed that the RAF takes precedence over FHAT in both •OH and SO4•- with AAP reactions. The whole and branched rate constants were calculated in a suitable temperature range of 198-338 K and 1 atm by using the KiSThelP program. At 298 K and 1 atm, the total rate constants of •OH and SO4•- with AAP were 3.23 × 109 M-1 s-1 and 4.60 × 1010 M-1 s-1, respectively, considering the diffusion-limit

SUBMITTER: Xu M 

PROVIDER: S-EPMC8537891 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature