Extrapolation of PBBs Environmental Transformation Mechanisms and Toxicity Risks of Byproducts DOI Open Access
Bo-Han Xu, Qian Liu,

Weihan Cui

et al.

International Journal of Molecular Sciences, Journal Year: 2025, Volume and Issue: 26(4), P. 1753 - 1753

Published: Feb. 19, 2025

Polybrominated biphenyls (PBBs) are commonly used flame retardants that pose severe risks to humans. However, there is a lack of systematic research on the transformation process and biological toxicities PBBs in environment, which not conducive prevention control pollution PBBs. Therefore, pathways (i.e., photodegradation, microbial degradation, combustion oxidation, vivo metabolism) previously designed PBB substitutes were deduced first. Then potential rodent carcinogenicity, toxicity, mutagenicity, developmental skin eye irritation, sensitization, aquatic toxicity products evaluated using toxicokinetics (TOPKAT) model. Finally, 3D quantitative structure activity relationship (3D-QSAR) models constructed assess human hepatotoxicity, epigenetic neurotoxicity, immunotoxicity) PBBs, substitutes, their products. Results showed exhibit high toxicity) organisms. The D3-A1 molecule had highest carcinogenic risk probability at 0.826. dihydroxy metabolite 2,2'-OH-PBB-80 PBB-80 presented (toxicity 0.713). dibenzofuran (PBDF) strongest irritation (probability 0.995). oxidation exhibited higher ecological health than other Among humans, was theoretically significant, with characterization values ranging from 70.53 100.87. This first study comprehensively evaluate by combining inference prediction product toxicities, providing theoretical support for design environmentally friendly future studies.

Language: Английский

Extrapolation of PBBs Environmental Transformation Mechanisms and Toxicity Risks of Byproducts DOI Open Access
Bo-Han Xu, Qian Liu,

Weihan Cui

et al.

International Journal of Molecular Sciences, Journal Year: 2025, Volume and Issue: 26(4), P. 1753 - 1753

Published: Feb. 19, 2025

Polybrominated biphenyls (PBBs) are commonly used flame retardants that pose severe risks to humans. However, there is a lack of systematic research on the transformation process and biological toxicities PBBs in environment, which not conducive prevention control pollution PBBs. Therefore, pathways (i.e., photodegradation, microbial degradation, combustion oxidation, vivo metabolism) previously designed PBB substitutes were deduced first. Then potential rodent carcinogenicity, toxicity, mutagenicity, developmental skin eye irritation, sensitization, aquatic toxicity products evaluated using toxicokinetics (TOPKAT) model. Finally, 3D quantitative structure activity relationship (3D-QSAR) models constructed assess human hepatotoxicity, epigenetic neurotoxicity, immunotoxicity) PBBs, substitutes, their products. Results showed exhibit high toxicity) organisms. The D3-A1 molecule had highest carcinogenic risk probability at 0.826. dihydroxy metabolite 2,2'-OH-PBB-80 PBB-80 presented (toxicity 0.713). dibenzofuran (PBDF) strongest irritation (probability 0.995). oxidation exhibited higher ecological health than other Among humans, was theoretically significant, with characterization values ranging from 70.53 100.87. This first study comprehensively evaluate by combining inference prediction product toxicities, providing theoretical support for design environmentally friendly future studies.

Language: Английский

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