S135 | GWSMARTPM | Smart Screening for Persistent Mobile (PM) Chemicals in Groundwater

A suspect list for screening persistent and mobile (PM) chemicals in groundwater using supercritical fluid chromatography coupled to high-resolution mass spectrometry (SFC-HRMS), detailed in Meier et al (2026) DOI: 10.1007/s00216-026-06494-2. The list comprises 1,064 unique substances organized into three evidence-based tiers to balance identification efficiency with the discovery of novel, previously overlooked contaminants. Suspect List for Persistent and Mobile Chemicals (PMs) in Groundwater - Smart-Screen Approach This suspect list was developed to support suspect screening for persistent and mobile (PM) chemicals in groundwater using supercritical fluid chromatography coupled to high-resolution mass spectrometry (SFC-HRMS). The list comprises 1,064 unique substances organized into three evidence-based tiers to balance identification efficiency with the discovery of novel, previously overlooked contaminants. Tier Structure: Tier A (n=240): Established PMs with direct groundwater/drinking water occurrence evidence and highly prioritized UBA PMT/vPvM categories Tier B (n=308): Prioritized PM/PMT/vPvM candidates and hazard-relevant chemicals (e.g., SVHC) with moderate expected detection likelihood Tier C (n=516): Exploratory suspects targeting monitoring gaps, including cosmetics/personal care products (INCI), industrial/consumer chemicals (SPIN), tire-related compounds, and ionic liquids Selection Criteria:Substances were compiled from detection-based sources (peer-reviewed studies, governmental reports), curated PM-focused compilations (UBA PMT/vPvM lists, SVHC, RaKon), and broad use inventories. Mobility was operationalized using predicted logD at pH 7.4 and charge state, with source-dependent filtering applied to control list size while preserving high-relevance suspects. Method-related exclusions removed polymers, non-stoichiometric macromolecules, and entries not suited for structure-based SFC-ESI-HRMS screening. Application Context:This list is specifically designed for highly polar and ionic PM substances that systematically slip through conventional LC-MS monitoring windows. The tiered structure enables users to efficiently identify known PMs for monitoring programs (Tier A) or focus on discovering novel substances to address regulatory blind spots (Tiers B-C). The list supported the identification of 34 PMs in German groundwater, including 16 first-time detections in ambient groundwater and 4 first-ever environmental reports. Analytical Method Compatibility:Optimized for SFC-HRMS with lyophilization enrichment, targeting substances with high mobility (logD ≤ -1) and ionic character at environmental pH. Excludes well-established PMs already covered in routine monitoring (e.g., melamine) and primary regulatory domains (pesticides, biocides, pharmaceuticals). Associated Publication:Meier, T., Reemtsma, T., & Fu, Q. (2026). Uncovering monitoring gaps: A smart-screen approach for persistent and mobile chemicals in groundwater via lyophilization enrichment and SFC-HRMS. Analytical and Bioanalytical Chemistry. https://doi.org/10.1007/s00216-026-06494-2