数字农科院2.0

Computational Toxicology Insights into Pyriproxyfen and Its Transformation Products: An Overlooked Driver of Aquatic Toxicity and Endocrine Disruption

文献类型： 外文期刊

作者： Min Li; Lang Chen;Han Gao;Leyuan Ji;Feng Chen;Lan Zhang;Liangang Mao;Lizhen Zhu;Xingang Liu;Chi Wu

关键词： Pyriproxyfen;Transformation products;Estrogen;Environmental mobility;Aquatic ecological risk

期刊名称： Journal of Environmental Management

ISSN： 0301-4797

年卷期： 2025 年

页码：

收录情况： SCIE（2025版） ; ; EI（2025版）

摘要： Pyriproxyfen (PPF) is a widely used insect growth regulator that has been detected in aquatic environments. However, the aquatic effects of its transformation products (TPs) remain unclear. In this study, a computational toxicology framework was used to assess the aquatic risks of PPF and its aerobic TPs. Biodegradation simulations predicted 66 aerobic TPs. Toxicity screening showed that over 20 % of these TPs caused significant acute or chronic toxicity to aquatic species, including fish, daphnia, and algae. Risk classification based on species sensitivity distributions (SSD) and maximum acceptable environmental values (MAEV) suggested that the ecological risk of the PPF may be underestimated. Among the TPs, 15 (25.8 %) were categorized as high risk, 10 (15.1 %) as moderate risk, and 18 (27.3 %) as low risk, implying that more than half pose potential ecological threats. Molecular docking showed that 31.8 % of the TPs had binding energies below 􀀁 5 kcal/mol with estrogen receptors (ER) from 11 aquatic species, suggesting potential estrogenic activity. Besides, PPF-M21, M56, and M61–M64, showed both higher toxicity and strong ER binding. Furthermore, profiling of persistence, mobility, and toxicity (PMT) showed that nearly 90 % of the TPs are highly mobile, increasing their likelihood of envi-ronmental exposure. Collectively, these findings highlight PPF TPs as an overlooked but significant source of aquatic endocrine disruption and ecological risk. It is therefore recommended that future regulatory and man-agement strategies incorporate TP-focused monitoring and risk assessment to better safeguard aquatic ecosystems.

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