Analysis of the stereoselective fate and toxicity of penflufen in the water-sediment system for risk reduction

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.