A proof-of-concept evaluation of an ROI-MCR and HILIC-based method for screening environmental contaminants in surface and groundwater

This study presents a preliminary evaluation of an untargeted approach for the detection of persistent and mobile organic contaminants, PMOCs, in surface and groundwater samples from northern Italy. The main objective was to assess the performance and applicability of an untargeted screening workflow based on the Regions of Interest- Multivariate Curve Resolution (ROI-MCR) approach on a data set collected by liquid chromatography coupled with high-resolution mass spectrometry (LCHRMS). Particular attention was given to ensure the reliability and robustness of the extracted spectral features. A targeted analysis was also performed on thirteen PMOCs, eight pharmaceuticals, three central nervous system (CNS) stimulants, one pesticide, and one artificial sweetener, which were selected for their physicochemical properties and their high mobility in aquatic environments. The untargeted screening led to the tentative identification of twenty-four chemical compounds belonging to different classes such as pharmaceuticals, cosmetics, pesticides and industrial products. Their distribution was analysed in relation to the geological and hydrological features of the study area, highlighting the influence of local environmental conditions on the occurrence and mobility of contaminants.