Discovering pesticides and their TPs in Luxembourg waters using open cheminformatics approaches.

ABSTRACT: The diversity of hundreds of thousands of potential organic pollutants and the lack of (publicly available) information about many of them is a huge challenge for environmental sciences, engineering, and regulation. Suspect screening based on high-resolution liquid chromatography-mass spectrometry (LC-HRMS) has enormous potential to help characterize the presence of these chemicals in our environment, enabling the detection of known and newly emerging pollutants, as well as their potential transformation products (TPs). Here, suspect list creation (focusing on pesticides relevant for Luxembourg, incorporating data sources in 4 languages) was coupled to an automated retrieval of related TPs from PubChem based on high confidence suspect hits, to screen for pesticides and their TPs in Luxembo

SUBMITTER: Krier J 

PROVIDER: S-EPMC8688306 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature