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Insulation and Flame Retardancy Improvement of PBDEs Using 3D-QSAR Model Combined with a Fuzzy Membership Function Method by Shujing Zhang; Jiapeng Xiao; Xinyi Chen; Yu Li is a Chemistry article available to read on EtoBox.

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three-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 polybrominated 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, mi

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Author

Shujing Zhang; Jiapeng Xiao; Xinyi Chen; Yu Li

Publisher

Springer Science and Business Media LLC

Published

2021

Language

EN

Field

Chemistry (Physical Sciences)