Multi-process regulation of novel brominated flame retardants: Environmentally friendly substitute design, screening and environmental risk regulation

Yang Wu; Adam Fenech; Xinao Li; Wenwen Gu; Yu Li

doi:10.1016/j.envres.2023.116924

Multi-process regulation of novel brominated flame retardants: Environmentally friendly substitute design, screening and environmental risk regulation

Environ Res. 2023 Nov 15;237(Pt 2):116924. doi: 10.1016/j.envres.2023.116924. Epub 2023 Aug 19.

Authors

Yang Wu¹, Adam Fenech², Xinao Li³, Wenwen Gu⁴, Yu Li⁵

Affiliations

¹ College of Environmental Science and Engineering, North China Electric Power University, Beijing, 102206, China. Electronic address: wy2319529839@163.com.
² School of Climate Change and Adaptation, University of Prince Edward Island, Charlottetown, C1A 4P3, Canada. Electronic address: adamlfenech@gmail.com.
³ College of Environmental Science and Engineering, North China Electric Power University, Beijing, 102206, China. Electronic address: lixinao921734261@163.com.
⁴ College of Environmental Science and Engineering, North China Electric Power University, Beijing, 102206, China. Electronic address: gww0813@outlook.com.
⁵ College of Environmental Science and Engineering, North China Electric Power University, Beijing, 102206, China. Electronic address: liyuxx8@hotmail.com.

PMID: 37598838
DOI: 10.1016/j.envres.2023.116924

Abstract

Novel brominated flame retardants (NBFRs), one of the most widely used synthetic flame-retardant materials, have been considered as a new group of pollutants that potentially affect human health. To overcome the adverse effects of NBFRs, a systematic approach for molecular design, screening, and performance evaluation was developed to generate environmentally friendly NBFR derivatives with unaltered functionality. In the present study, the features of NBFRs (long-distance migration, biotoxicity, bioenrichment, and environmental persistence) were determined and characterized by the multifactor comprehensive characterization method with equal weight addition, and the similarity index analysis (CoMSIA) model was constructed. Based on the three-dimensional equipotential diagram of the target molecule 2-ethylhexyl tetrabromobenzoic acid (TBB), 23 TBB derivatives were designed. Of these, 22 derivatives with decreased environmental impact and unaltered functional properties (i.e., flame retardancy and stability) were selected using 3D-QSAR models and density functional theory methods. The health risks of these derivatives to humans were assessed by toxicokinetic analysis; the results narrowed down the number of candidates to three (Derivative-7, Derivative-10, and Derivative-15). The environmental impact of these candidates was further evaluated and regulated in the real-world environment by using molecular dynamics simulation assisted by the Taguchi experimental design method. The relationship between the binding effects and the nonbonding interaction resultant force (TBB derivatives-receptor proteins) was also studied, and it was found that the larger the modulus of the binding force, the stronger the binding ability of the two. This finding indicated that the environmental impact of the designed NBFR derivatives was decreased. The present study aimed to provide a new idea and method for designing NBFR substitutes and to provide theoretical support for restraining the potential environmental risks of NBFRs.

Keywords: Environmental behavior regulation; Molecular dynamics simulation; Multiactivity 3D-QSAR model; Nonbonding interaction force; Novel brominated flame-retardants.