In this study, the joint toxicological characteristics of reproductive toxicity, neurotoxicity, and endocrine disruption (ED) by organophosphorus flame retardants (OPFRs) were regulated by process control. Molecular docking technology, molecular dynamics (MD), 2D-QSAR model, and density functional theory (DFT) were used to develop a health risk regulation scheme for special population such as pregnant women exposed to OPFRs. It was found that MD simulations confirmed the effectiveness of the recommended complementary food scheme (CFS) for the pregnant women with low health risk. When β-lactoglobulin, α-lactoalbumin, milk fat globule membrane (MFGM) protein, ovalbumin (OVA), ovotransferrin (OVT), vitamin, plant pigment, apple polyphenols, and malic acid were present in the CFS, the joint toxicity of OPFRs in pregnant women were significantly decreased by 91.18%. The reproductive toxicity played a dominant role in the joint toxicity and could be reduced by 82.48% under the recommended CFS. There was a competitive relationship between the nutrients in the recommended CFS and OPFRs binding to the joint toxic receptor (JTR). The former could easily occupy the target binding spot of the JTR protein due to the changes of force field of OPFRs docked with JTR, which reduced or prevented the binding of OPFRs to the JTR. In addition, simulation of OPFRs molecular metabolic pathways in pregnant women under the recommended CFS showed that the binding affinity between OPFRs and six metabolic kinases in pregnant women was significantly decreased (–28.85– –87.54%), indicating that the inhibition effect of OPFRs on normal biochemical reactions in the human body was significantly reduced, which to a certain extent verified the effectiveness of the recommended CFS.

在这项研究中，有机磷阻燃剂 (OPFRs) 的生殖毒性、神经毒性和内分泌干扰 (ED) 的联合毒理学特征通过过程控制进行调节。利用分子对接技术、分子动力学（MD）、2D-QSAR模型和密度泛函理论（DFT），制定针对暴露于OPFRs的孕妇等特殊人群的健康风险调控方案。结果发现，MD模拟证实了推荐的辅食计划（CFS）对健康风险较低的孕妇的有效性。当 CFS 中存在 β-乳球蛋白、α-乳清蛋白、乳脂肪球膜 (MFGM) 蛋白、卵清蛋白 (OVA)、卵转铁蛋白 (OVT)、维生素、植物色素、苹果多酚和苹果酸时，OPFRs对孕妇的联合毒性显着降低了91.18%。生殖毒性在关节毒性中起主导作用，在推荐的CFS下可降低82.48%。推荐的 CFS 中的营养素与与关节毒性受体 (JTR) 结合的 OPFR 之间存在竞争关系。由于与JTR对接的OPFRs的力场变化，前者很容易占据JTR蛋白的目标结合点，从而减少或阻止OPFRs与JTR的结合。此外，在推荐的 CFS 下对孕妇 OPFRs 分子代谢途径的模拟表明，孕妇 OPFRs 与六种代谢激酶之间的结合亲和力显着降低（–28.85––87.54%），