Degradation Mechanism of Benzo[a]pyrene Initiated by the OH Radical and ¹O₂: An Insight from Density Functional Theory Calculations.

ABSTRACT: The degradation mechanism of benzo[a]pyrene (BaP) initiated by ^•OH and ¹O₂ in aqueous solution is investigated by density functional theory calculations. The main degradation products are BaP-1,6-quinone, BaP-3,6-quinone, BaP-4,6-quinone, and BaP-6,12-quinone. ^•OH and HO₂ are the main intermediate radical species. At a low initial concentration of ^•OH, ¹O₂ could be a primary driver for BaP degradation. The degradation mechanism includes six consecutive elementary reactions: (1) ¹O₂ initiation forming BaP-6-OO. (2) 1,3 H-shift (H atom shifts to the OO group) that is promoted by H₂O, forming BaP-6-OOH. (3) BaP-6-OOH decomposes into the ^•OH radical and BaP

SUBMITTER: Chen XM 

PROVIDER: S-EPMC7557245 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature