Multi-process regulation of novel brominated flame retardants: Environmentally friendly substitute design, screening and environmental risk regulation.
Saved in:
| Title: | Multi-process regulation of novel brominated flame retardants: Environmentally friendly substitute design, screening and environmental risk regulation. |
|---|---|
| Authors: | Wu, Yang1 (AUTHOR) wy2319529839@163.com, Fenech, Adam2 (AUTHOR) adamlfenech@gmail.com, Li, Xinao1 (AUTHOR) lixinao921734261@163.com, Gu, Wenwen1 (AUTHOR) gww0813@outlook.com, Li, Yu1 (AUTHOR) liyuxx8@hotmail.com |
| Source: | Environmental Research. Nov2023:Part 2, Vol. 237, pN.PAG-N.PAG. 1p. |
| Subjects: | Fireproofing agents, Environmental risk, Fireproofing, Environmental regulations, Molecular dynamics |
| 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. • Systematic approach for reducing environmental risk of NBFR was firstly proposed. • Molecular dynamics simulation before and after NBFRs modification was carried out. • Three derivatives with multiple environmentally friendly effects were screened out. • Mechanism of reduced environmental risk was analyzed by nonbonding interactions. [ABSTRACT FROM AUTHOR] |
| Copyright of Environmental Research is the property of Academic Press Inc. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
Be the first to leave a comment!
