Photodegradation Kinetics and Solvent Effect of New Brominated Flame Retardants (NBFRS) in Liquid Medium

Yan Lv, Jun Jin, Ru Li, Ruiwen Ma, Weixiang Huang and Ying Wang ()
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Yan Lv: College of Life and Environmental Sciences, Minzu University of China, Beijing 100081, China
Jun Jin: College of Life and Environmental Sciences, Minzu University of China, Beijing 100081, China
Ru Li: College of Life and Environmental Sciences, Minzu University of China, Beijing 100081, China
Ruiwen Ma: College of Life and Environmental Sciences, Minzu University of China, Beijing 100081, China
Weixiang Huang: College of Life and Environmental Sciences, Minzu University of China, Beijing 100081, China
Ying Wang: College of Life and Environmental Sciences, Minzu University of China, Beijing 100081, China

IJERPH, 2022, vol. 19, issue 18, 1-22

Abstract: The photolysis of four typical NBFRs, hexabromobenzene (HBB), pentabromotoluene (PBT), pentabromobenzyl acrylateare (PBBA) and pentabromoethylbenzene (PBEB), were explored under different irradiation light wavelengths, initial concentrations and organic solvents. Density functional theory was used for chemical calculation to explore the internal mechanism of solvent effect. All degradation kinetics conformed to the first-order kinetic model. Under different irradiation light wavelengths, the degradation rates were in the following order: 180~400 nm (0.1702~0.3008 min −1 ) > 334~365 nm (0.0265~0.0433 min −1 ) > 400~700 nm (0.0058~0.0099 min −1 ). When the initial concentration varied from 0.25 mg/L to 1 mg/L, the degradation rate decreased from 0.0379~0.0784 min −1 to 0.0265~0.0433 min −1 under 334~365 nm irradiation, which might be attributed to the reduction in light energy received per unit area and competition from intermediate metabolites. In different organic solvents, the degradation rates were in the order of acetone (0.1702~0.3008 min −1 ) > toluene (0.0408~0.0534 min −1 ) > n-hexane (0.0124~0.0299 min −1 ). Quantum chemical calculation and analysis showed that the energy change in electron transfer between solvent and NBFRs was the key factor to solvent effect in the degradation of NBFRs. The active sites and degradation pathways of NBFRs were also speculated, the nucleophilic reaction of the Br atom on a benzene ring was the main process of photodegradation and it was preferential to remove the bromine and then the ethyl group on the benzene ring. Our research will be helpful in predicting and evaluating their photochemical behavior in different environment conditions.

Keywords: new brominated flame retardants; solvent effect; density functional calculation; reactive site; degradation pathway (search for similar items in EconPapers)
JEL-codes: I I1 I3 Q Q5 (search for similar items in EconPapers)
Date: 2022
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