Insulation and Flame Retardancy Improvement of PBDEs Using 3D-QSAR Model Combined with a Fuzzy Membership Function Method

doi:10.1007/s40242-021-0358-5

Chemical Research in Chinese Universities ›› 2021, Vol. 37 ›› Issue (3): 729-738.doi: 10.1007/s40242-021-0358-5

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Insulation and Flame Retardancy Improvement of PBDEs Using 3D-QSAR Model Combined with a Fuzzy Membership Function Method

ZHANG Shujing^1,2,3, XIAO Jiapeng^1,2, CHEN Xinyi^1,2, LI Yu^1,2

1. College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, P. R. China;
2. MOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing 102206, P. R. China;
3. CECEP Talroad Technology Co., Ltd., Beijing 100085, P. R. China

Received:2020-11-02 Revised:2020-12-14 Online:2021-06-01 Published:2020-12-19
Contact: LI Yu E-mail:liyuxx8@hotmail.com
Supported by:
This work was supported by the Key Projects in the National Science & Techno-logy Pillar Program in the Eleventh Five-year Plan Period of China (No.2008BAC43B01) and the Fundamental Research Funds for the Central Universities of China(No.2017XS058).

Abstract

Abstract: Athree-dimensional quantitative structure-activity relationship(3D-QSAR) model based on the fuzzy membership function method was developed in this study, and then the model was applied to the molecular design of the enhanced comprehensive activities(insulation/flame retardancy) of polybromi-nated diphenyl ethers(PBDEs) considering their environmental behavior control, to develop environmental-friendly PBDE derivatives with outstanding functionality. Firstly, a fuzzy membership function method was employed to characterize the evaluation values of comprehensive activities of the functional properties of PBDEs based on the 3D-QSAR model. Secondly, a comprehensive activity 3D-QSAR model(CoMFA) of the functional properties of PBDEs was established, which demonstrated robustness and good predictive ability. Thirdly, a molecular modification scheme was designed to enhance the comprehensive activity of the functional properties of PBDEs considering the PBDE homologs BDE-138, BDE-183, and BDE-209 as target molecules. The resulting information indicated that the four PBDE derivatives with significantly enhanced functional properties, such as passing screening for toxicity, bioconcentration, migration, and biodegradability assessments with environmentally friendly results, were successfully designed(43.57%-82.14% enhancement). Finally, the mechanism analysis indicated that the enhanced functional properties of the modified PBDE derivatives were significantly related to the substitution positions and substitution groups of PBDEs.

Key words: Polybrominated diphenyl ether, Three-dimensional quantitative structure-activity relationship, Fuzzy membership function method, Insulation/flame retardancy, Molecular modification

ZHANG Shujing, XIAO Jiapeng, CHEN Xinyi, LI Yu. Insulation and Flame Retardancy Improvement of PBDEs Using 3D-QSAR Model Combined with a Fuzzy Membership Function Method[J]. Chemical Research in Chinese Universities, 2021, 37(3): 729-738.

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Insulation and Flame Retardancy Improvement of PBDEs Using 3D-QSAR Model Combined with a Fuzzy Membership Function Method

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