Exploring the Potential of a Global Emerging Contaminant Early Warning Network through the Use of Retrospective Suspect Screening with High-Resolution Mass Spectrometry

A key challenge in the environmental
and exposure sciences is to
establish experimental evidence of the role of chemical exposure in
human and environmental systems. High resolution and accurate tandem
mass spectrometry (HRMS) is increasingly being used for the analysis
of environmental samples. One lauded benefit of HRMS is the possibility
to retrospectively process data for (previously omitted) compounds
that has led to the archiving of HRMS data. Archived HRMS data affords
the possibility of exploiting historical data to rapidly and effectively
establish the temporal and spatial occurrence of newly identified
contaminants through retrospective suspect screening. We propose to
establish a global emerging contaminant early warning network to rapidly
assess the spatial and temporal distribution of contaminants of emerging
concern in environmental samples through performing retrospective
analysis on HRMS data. The effectiveness of such a network is demonstrated
through a pilot study, where eight reference laboratories with available
archived HRMS data retrospectively screened data acquired from aqueous
environmental samples collected in 14 countries on 3 different continents.
The widespread spatial occurrence of several surfactants (e.g., polyethylene
glycols (PEGs) and C12AEO-PEGs), transformation products of selected drugs
(e.g., gabapentin-lactam, metoprolol-acid, carbamazepine-10-hydroxy,
omeprazole-4-hydroxy-sulfide, and 2-benzothiazole-sulfonic-acid),
and industrial chemicals (3-nitrobenzenesulfonate and bisphenol-S)
was revealed. Obtaining identifications of increased reliability through
retrospective suspect screening is challenging, and recommendations
for dealing with issues such as broad chromatographic peaks, data
acquisition, and sensitivity are provided.