![]() (7−11) Nontarget screening exploits the richness of HRMS data to achieve a more comprehensive compound coverage, thereby opening up new opportunities for the retrospective and real-time analyses, source tracking, and effect-directed annotation of so far unknown OMPs. (6) Suspect screening searches HRMS data against custom-curated compound lists to focus analytical efforts and exposure assessment on OMPs that are likely to occur in the systems of interest. (5) HRMS-based suspect and nontarget screening have proven powerful for wide-scope and in-depth investigations of OMP contamination in natural and engineered environments. (3,4) Closing the gaps in the environmental risk assessment of OMPs requires the joint application of high-resolution mass spectrometry (HRMS) and bioanalytical tools to streamline their identification and to quantify their mixture effects. (2) OMPs comprise a broad suite of organic chemicals and their transformation products (TPs) that are not traditionally targeted by pollution reduction initiatives and environmental regulation. (1) One such indicator is the widespread occurrence of organic micropollutants (OMPs) due to the increasing production and use of synthetic organic substances in the domestic, agricultural, and industrial sectors. Water quality trends in aquatic systems often serve as sensitive indicators of environmental change. Overall, this work demonstrated the utility of an integrated screening and modeling framework that can be adapted for OMP characterization, fate assessment, and load apportionment in similar surface water systems. Mass balance modeling performed using the concentration and discharge data highlighted the export of OMPs from Onondaga Lake to the Three Rivers as a major contributor to the OMP budget in this lake–river system. Four of these OMPs (i.e., galaxolidone, diphenylphosphinic acid, N-butylbenzenesulfonamide, and triisopropanolamine) were prioritized and identified by nontarget screening based on their characteristic vertical distribution patterns during thermal stratification in Onondaga Lake. Suspect and nontarget screening enabled by liquid chromatography–high-resolution mass spectrometry led to the confirmation and quantification of 105 OMPs in water samples collected throughout the lake–river system, which were grouped by their concentration patterns into wastewater-derived and mixed-source clusters via hierarchical cluster analysis. In this work, we combined suspect and nontarget screening with mass balance modeling to investigate OMP contamination in the Onondaga Lake–Three Rivers system of New York. Characterizing the occurrence, sources, and fate of organic micropollutants (OMPs) in lake–river systems serves as an important foundation for constraining the potential impacts of OMPs on the ecosystem functions of these critical landscape features.
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