Abstract
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.
Highlights
Brominated flame retardants (BFRs) such as polybrominated diphenyl ethers (PBDEs), polychlorinated biphenyls (PCBs), hexabromocyclododecane (HBCD), tetrabromobisphenol A, and DBDPE have been listed as persistent organic pollutants (POPs) by the Stockholm Convention, and their use has been restricted or even banned
3.1 Joint toxicity mechanism of organophosphorus flame retardants (OPFRs) molecules based on 2D-QSAR model
The results showed that the recommended complementary food scheme (CFS) could significantly reduce the joint toxicity of OPFRs, and effectively reduce the single effects of reproductive toxicity, neurotoxicity, and endocrine toxicity, and it was worth mentioning that the reproductive toxicity in the joint toxicity decreased the most
Summary
Brominated flame retardants (BFRs) such as polybrominated diphenyl ethers (PBDEs), polychlorinated biphenyls (PCBs), hexabromocyclododecane (HBCD), tetrabromobisphenol A, and DBDPE have been listed as persistent organic pollutants (POPs) by the Stockholm Convention, and their use has been restricted or even banned. Organophosphorus flame retardants (OPFRs) are widely used as substitutes for BFRs for various home and office applications (Tavoloni et al 2020; Mao et al.2020; Chen et al 2019; Yu et al 2019). Triphenyl phosphate (TPHP), tris(1,3-dichloro-2-propyl) phosphate (TDCPP), and tris(2-chloroethyl) phosphate (TCEP) can be frequently detected in pregnant women’s homes (Percy et al 2020; Wiersielis et al 2020; Chen et al 2015; Zhang et al 2016). OPFRs are often used in household furniture and baby products; pregnant women and their babies are inevitably exposed to them (Hoffman et al 2014; Thomas et al 2017).
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