The bi-directional selective low toxicity/high flame retardancy organophosphorus fire retardants (OPFRs) derivatives were designed by a comprehensive effect 3D quantitative structure-activity relationship (QSAR) pharmacophore model, and the toxicity and flame retardancy mechanism of OPFR derivatives were explored. The 3D-QSAR comprehensive pharmacophore model was constructed using the toxicity/flame retardancy comprehensive evaluation values of OPFRs for molecular modifications, which were obtained by the Mamdani fuzzy inference approach. The environment-friendly OPFR derivatives (CDPP-F, CDPP-NO2, TPHP-F, TDCIPP-CH2CH3, and TDCIPP-Br) with high flame retardancy showed significantly reduced multi-toxicity effects (biotoxicity, reproductive toxicity, and neurotoxicity) in the comprehensive model. The spatial overlapping volumes of the toxicity/flame retardancy comprehensive effect model with the toxic effect and with flame retardant effect were 1 : 1. The trend (1 : 1) was similar to the degree of improvement of toxicity and flame retardancy of the OPFR derivatives. The toxicity and flame retardancy were decreased by more than 50%. This indicated that the spatial overlapping volumes in the comprehensive model with the toxic and flame retardant mono-models have significant effects. Based on the 2D-QSAR model, molecular docking, and density functional theory, it was found that, in molecular modification, the introduction of electronegative groups to improve the electronic parameters (q+) can reduce the toxicity of OPFRs. An increase in the bond length and bond angle of the molecular side chain increased the steric parameter (MR) that improved the molecular flame retardancy of OPFRs.

中文翻译：

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使用与Mamdani模糊推理方法相关的药效团模型，改性了具有低毒性/高阻燃性的有机磷阻燃剂

通过综合效应3D定量构效关系（QSAR）药效团模型设计了双向选择性低毒/高阻燃有机磷阻燃剂（OPFRs）衍生物，探索了OPFR衍生物的毒性和阻燃机理。3D-QSAR综合药效基团模型是通过使用Mamdani模糊推理方法获得的分子修饰的OPFRs的毒性/阻燃性综合评估值构建的。具有高阻燃性的环保型OPFR衍生物（CDPP-F，CDPP-NO2，TPHP-F，TDCIPP-CH2CH3和TDCIPP-Br）显示出显着降低的多种毒性作用（生物毒性，生殖毒性和神经毒性）。综合模型。具有毒性作用和具有阻燃作用的毒性/阻燃综合作用模型的空间重叠体积为1：1。趋势（1：1）类似于OPFR衍生物的毒性和阻燃性的改善程度。 。毒性和阻燃性降低了50％以上。这表明在具有毒性和阻燃性单模型的综合模型中，空间重叠体积具有显着影响。基于2D-QSAR模型，分子对接和密度泛函理论，发现在分子修饰中，引入负电基团改善电子参数（q +）可以降低OPFRs的毒性。