Journal of Hazardous Materials，https://doi.org/10.1016/j.jhazmat.2025.139252        

ABSTRACT

The environmental presence of herbicides and their transformation products (TPs) in soil poses a significant risk to crop rotation systems. Fluridone, a widely used carotenoid biosynthesis inhibitor, has been linked to phytotoxic effects in subsequent crops, yet the contribution of its TPs remains poorly understood. This study systematically investigated the soil transformation of fluridone in three representative Xinjiang soils, revealing half-lives ranging from 39.6 to 89.5 days. Additionally, a high-resolution mass spectrometry (HRMS) based nontarget screening workflow identified five TPs derived from fluridone in soil, including a novel metabolite (TP297) confirmed via authentic standard. Structural elucidation suggested key transformation pathways involving oxidation and cleavage, decarboxylation, hydroxylation, and N-demethylation. Docking and Molecular Dynamics (MD) simulations revealed that fluridone and TP297 exhibited the strongest binding affinities to phytoene desaturase (PDS) (-23.15 ± 2.37 and −26.57 ± 3.02 kcal/mol, respectively), suggesting a high potential for bioactivity retention. Pot experiments further confirmed TP297-induced phytotoxicity in maize seedlings, characterized by leaf bleaching, impaired photosystem II function, and disrupted chloroplast biogenesis. These findings underscore the necessity of TP-inclusive risk assessments in agrochemical regulation and provides critical insights for mitigating carryover toxicity in sustainable agriculture.

Journal of Hazardous Materials，IF=12.4

https://www.sciencedirect.com/science/article/pii/S0304389425021685?via%3Dihub