Unravelling the occurrence of trace contaminants in surface waters using semi-quantitative suspected non-target screening analyses

Several classes of anthropogenic chemicals such as pesticides and pharmaceuticals are frequently used in humanrelated life activities and are discharged into the aquatic environment. These compounds can exert an unknown effect on aquatic life and humans if the water is used for human consumption. Thus, unravelling their occurrence in the aquatic system is crucial for the well-being of life and monitoring purposes. To this end, we used nanoflowliquid and ion-exchange chromatography hyphenated with orbitrap high-resolution tandem mass spectrometry to detect several thousands of features (chemical entities) in surface water. Later, the features were narrowed down to a few focused lists using a stepwise filtering strategy, for which the structural elucidation was made. Accordingly, the chemical structure was confirmed for 83 compounds from different application areas, mainly being pharmaceuticals, pesticides, and other multiple application industrial compounds and xenobiotic degradation products. The compounds with the highest concentration were lamotrigine (27.6 mu g/L), valsartan (14.4 mu g/L), and ibuprofen (12.7 mu g/L). Some compounds such as prosulfocarb, fluopyram, and tris(3-chloropropyl) phosphate were found to be the most abundant and widespread contaminants. Of the 32 sampling sites, nearly half of the sites (47%) contained more than 30 different compounds. Two sampling sites were far more contaminated than other sites based on the estimated concentration and the number of identified contaminants they contained. Our triplicate analysis revealed a low relative standard deviation between replicates, advocating for the added value in analysing more sampling sites instead of sample repetition. Overall, our study elucidated the occurrence of organic contaminants from a variety of sources in the aquatic environment. Furthermore, our findings highlighted the role of suspected non-target screening in exposing a snapshot of the chemical composition of surface water and the localized possible contamination sources.

Automated summary

The occurrence of various organic contaminants in the aquatic environment, including pharmaceuticals, pesticides, and industrial compounds, as well as xenobiotic degradation products, has been elucidated in this study. Some compounds were found to have high concentrations, and prosulfocarb, fluopyram, and tris(3-chloropropyl) phosphate were the most common and widely distributed contaminants. Nearly half of the sampling sites contained over 30 different compounds. Non-target screening played a significant role in revealing the chemical composition of surface water and potential sources of contamination.