Chiral succinate dehydrogenase inhibitor (SDHI) fungicides are widely used in agricultural production, but there is insufficient research on their environmental risk in water–sediment ecosystems. Here, the stereoselective fate and toxic effects of the chiral SDHI fungicide, penflufen, in the water–sediment system were investigated. The results showed that S-penflufen is more persistent in water, sediment, and zebrafish. Additionally, the sorption coefficient (Koc) in sediment and uptake rate constant (Ku) in zebrafish of S-penflufen were higher than those of R-penflufen. The acute toxicity of S-penflufen to zebrafish, Daphnia magna and Chironomus kiiensis were 32-, 6.1-, and 8.9-fold higher than those of R-penflufen. The AlphaFold2 and molecular docking results showed that S-penflufen had stronger binding capability with SDH in the three water–sediment organisms than R-penflufen. Therefore, S-penflufen induced stronger sub-chronic toxic effects on zebrafish than R-penflufen, even at 0.05 mg/L. The results of multi-omics analysis showed that S-penflufen affected the tricarboxylic acid cycle in zebrafish and induced antioxidant, detoxification, and immune system responses, ultimately affecting zebrafish metabolic processes and cellular function. The overall results indicate that S-penflufen has a higher risk in water–sediment systems. Moreover, combining multi-omics and AlphaFold2 techniques facilitates the elucidation of the molecular mechanism of the stereoselective toxic effects of chiral pesticides.

中文翻译：

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分析戊氟芬在水-沉积物系统中的立体选择性归宿和毒性以降低风险


手性琥珀酸脱氢酶抑制剂 （SDHI） 杀菌剂广泛用于农业生产，但对其在水-沉积物生态系统中的环境风险的研究不足。在这里，研究了手性 SDHI 杀菌剂 penflufen 在水-沉积物系统中的立体选择性归宿和毒性作用。结果表明，S-penflufen 在水、沉积物和斑马鱼中更持久。此外，S-penflufen 在沉积物中的吸附系数 （Koc） 和斑马鱼中的摄取速率常数 （Ku） 均高于 R-penflufen。S-penflufen 对斑马鱼、大溞和 Chironomus kiiensis 的急性毒性分别比 R-penflufen 高 32 倍、6.1 倍和 8.9 倍。AlphaFold2 和分子对接结果表明，在三种水-沉积物生物中，S-penflufen 与 SDH 的结合能力强于 R-penflufen。因此，S-penflufen 对斑马鱼的亚慢性毒性作用比 R-penflufen 强，即使在 0.05 mg/L 时也是如此。多组学分析结果显示，S-penflufen 影响斑马鱼体内的三羧酸循环，诱导抗氧化、解毒和免疫系统反应，最终影响斑马鱼的代谢过程和细胞功能。总体结果表明，S-penflufen 在水-沉积物系统中具有更高的风险。此外，结合多组学和 AlphaFold2 技术有助于阐明手性农药立体选择性毒性作用的分子机制。