Suspect screening strategy for pesticide application history based on characteristics of trace metabolites

Pesticides are widely used to protect crops but can also threaten public health as they can remain in the environment for a long time. Additionally, some transformation products (TPs) of unknown toxicity, stability, or bioaccumulation properties can further be formed from the hydrolysis, photolysis and biodegradation of pesticides. The identification and quantification of those TPs can be challenging for environmental regulation and risk assessment due to a limited understanding about them. In this study, a suspect screening strategy for pesticide application history was developed and then used to organic products (tea). Liquid chromatography coupled to high-resolution mass spectrometry (LC-HRMS) was used to screen and identify the TPs in crops and their toxicity was subsequently predicted with the open-source software (ECOSAR and admetSAR). Finally, the SIRIUS software was applied and 142 TPs from 20 pesticides were identified in tea plants based on the fragmentation-degradation relationship. Of these, standards (level 1) and 53 were considered as tentatively identified (levels 2a and 2b). Some TPs were also found to be present in tea plants and soil after 65 days, thus indicating higher persistency or stability than parent pesticides. While others from diafenthiuron and neonicotinoids had higher predicted toxicity of daphnid, and demonstrated positive for honeybee toxicity. Suspect screening is a powerful tool to screen pesticide TPs on the complex matrix of crops. Such screening can provide potential evidence of pesticide application, especially in cases of illegal practices in organic farming.