Quantitative Non-targeted Screening to Profile Micropollutants in Sewage Sludge Used for Agricultural Field Amendments.

A considerable number of micropollutants from human activities enter the wastewater network for removal. However, at the wastewater treatment plant (WWTP), some proportion of these compounds is retained in the sewage sludge (biosolids), and due to its high content of nutrients, sludge is widely applied as an agricultural fertilizer and becomes a means for the micropollutants to be introduced to the environment. Accordingly, a holistic semiquantitative nontarget screening was performed on sewage sludges from five different WWTPs using nanoflow liquid chromatography coupled to high-resolution Orbitrap mass spectrometry. Sixty-one inorganic elements were measured using inductively coupled plasma mass spectrometry. Across all sludges, the nontarget analysis workflow annotated >21,000 features with chemical structures, and after strict prioritization and filtering, 120 organic micropollutants with diverse chemical structures and applications such as pharmaceuticals, pesticides, flame retardants, and industrial and natural compounds were identified. None of the tested sludges were free from organic micropollutants. Pharmaceuticals contributed the largest share followed by pesticides and natural products. The predicted concentration of identified contaminants ranged between 0.2 and 10,881 ng/g dry matter. Through quantitative nontarget analysis, this study comprehensively demonstrated the occurrence of cocktails of micropollutants in sewage sludges.

Non-target analysis of Danish wastewater treatment plant effluent: Statistical analysis of chemical fingerprinting as a step toward a future monitoring tool.

In an attempt to discover and characterize the plethora of xenobiotic substances, this study investigates chemical compounds released into the environment with wastewater effluents. A novel non-targeted screening methodology based on ultra-high resolution Orbitrap mass spectrometry and nanoflow ultra-high performance liquid chromatography together with a newly optimized data-processing pipeline were applied to effluent samples from two state-of-the-art and one small wastewater treatment facility. In total, 785 molecular structures were obtained, of which 38 were identified as single compounds, while 480 structures were identified at a putative level. Most of these substances were therapeutics and drugs, present as parent compounds and metabolites. Using R packages Phyloseq and MetacodeR, originally developed for bioinformatics, significant differences in xenobiotic presence in the wastewater effluents between the three sites were demonstrated.

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 human-related 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 nanoflow-liquid 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 µg/L), valsartan (14.4 µg/L), and ibuprofen (12.7 µg/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.