The removal efficiency (RE) of organic contaminants in wastewater treatment plants (WWTPs) is a major determinant of the environmental impact of chemicals which are discharged to wastewater. In a recent study, non-target screening analysis was applied to quantify the percentage removal efficiency (RE%) of more than 300 polar contaminants, by analyzing influent and effluent samples from a Swedish WWTP with direct injection UHPLC-Orbitrap-MS/MS. Based on subsets extracted from these data, we developed quantitative structure–property relationships (QSPRs) for the prediction of WWTP breakthrough (BT) to the effluent water. QSPRs were developed by means of multiple linear regression (MLR) and were selected after checking for overfitting and chance relationships by means of bootstrap and randomization procedures. A first model provided good fitting performance, showing that the proposed approach for the development of QSPRs for the prediction of BT is reasonable. By further populating the dataset with similar chemicals using a Tanimoto index approach based on substructure count fingerprints, a second QSPR indicated that the prediction of BT is also applicable to new chemicals sufficiently similar to the training set. Finally, a class-specific QSPR for PEGs and PPGs showed BT prediction trends consistent with known degradation pathways.

Burial of persistent organic pollutants (POPs) such as polychlorinated biphenyls (PCBs) in deep-sea sediments contributes to 60% of their historical emissions. Yet, empirical data on their occurrence in the deep-ocean is scarce. Estimates of the deep-ocean POP sink are therefore uncertain. Hadal trenches, representing the deepest part of the ocean, are hotspots for organic carbon burial and decomposition. POPs favorably partition to organic carbon, making trenches likely significant sinks for contaminants. Here we show that PCBs occur in both hadal (7720–8085 m) and non-hadal (2560–4050 m) sediment in the Atacama Trench. PCB concentrations normalized to sediment dry weight were similar across sites while those normalized to sediment organic carbon increased exponentially as the inert organic carbon fraction of the sediment increased in degraded hadal sediments. We suggest that the unique deposition dynamics and elevated turnover of organic carbon in hadal trenches increase POP concentrations in the deepest places on Earth.

Understanding how contaminant breakthrough in wastewater treatment plants is influenced by chemical structure and treatment technology is important for protecting the aquatic environment. In order to assess this question, consistent contaminant breakthrough measurements are required for a large number of chemicals. Using direct injection UHPLC-Orbitrap-MS/MS with data-dependent non-target data acquisition followed by suspect screening against a library of >7000 compounds with exact mass and MS2 spectra, we quantified the removal of 293 chemicals in 15 WWTPs with widely varying treatment technology. Principle component analysis showed a clear and consistent influence of treatment technology on contaminant breakthrough. Log breakthrough was significantly correlated with log TSS and log BOD in treated effluent for 71% and 68% of the chemicals, respectively. Chemicals were identified which could be used as indicators of the standard of wastewater treatment. Furthermore, chemicals were identified that could be used to predict the breakthrough of groups of other chemicals. A high degree of correlation was found for the breakthrough of different groups of chemicals, which suggests that the data could be used to develop models describing how chemical structure influences breakthrough or removal efficiency. Non-targeted suspect screening is a useful method for generating consistent WWTP breakthrough data for large numbers of chemicals.

Analysis of untreated municipal wastewater is recognized as an innovative approach to assess population exposure to or consumption of various substances. Currently, there are no published wastewater-based studies investigating the relationships between catchment social, demographic, and economic characteristics with chemicals using advanced non-targeted techniques. In this study, fifteen wastewater samples covering 27% of the Australian population were collected during a population Census. The samples were analysed with a workflow employing liquid chromatography high-resolution mass spectrometry and chemometric tools for non-target analysis. Socioeconomic characteristics of catchment areas were generated using Geospatial Information Systems software. Potential correlations were explored between pseudo-mass loads of the identified compounds and socioeconomic and demographic descriptors of the wastewater catchments derived from Census data. Markers of public health (e.g., cardiac arrhythmia, cardiovascular disease, anxiety disorder and type 2 diabetes) were identified in the wastewater samples by the proposed workflow. They were positively correlated with descriptors of disadvantage in education, occupation, marital status and income, and negatively correlated with descriptors of advantage in education and occupation. In addition, markers of polypropylene glycol (PPG) and polyethylene glycol (PEG) related compounds were positively correlated with housing and occupation disadvantage. High positive correlations were found between separated and divorced people and specific drugs used to treat cardiac arrhythmia, cardiovascular disease, and depression. Our robust non-targeted methodology in combination with Census data can identify relationships between biomarkers of public health, human behaviour and lifestyle and socio-demographics of whole populations. Furthermore, it can identify specific areas and socioeconomic groups that may need more assistance than others for public health issues. This approach complements important public health information and enables large-scale national coverage with a relatively small number of samples.

The concern about emerging contaminants such as pharmaceuticals is growing, mainly due to the increased global consumption of synthetic chemicals and the potential risk to environmental and human health. Although developing countries may be hotspots of pharmaceutical pollution, the knowledge about the occurrence of pharmaceuticals is still limited and patchy. Brazil holds one of the largest freshwater volumes globally, yet, little is known about the occurrence of pharmaceuticals in reservoirs although they make up key water sources. The aim of this study was, therefore, to investigate micropollutant occurrence, mainly pharmaceuticals, in four freshwater reservoirs distributed in Brazil. Water samples were collected in the Curuá-Una (CUN, Amazon region), Chapéu D’Uvas (CDU, Atlantic Forest region), Funil (FUN, Atlantic Forest region), and Simplício (SIM, Atlantic Forest region) reservoirs. The occurrence of 28 different micropollutants, including 26 pharmaceuticals, was investigated with target analysis on a UHPLC-Orbitrap-MS/MS, and a non-target screening approach was performed on all water samples to identify the presence of additional contaminants. The highest micropollutant concentrations were observed in FUN and SIM, which are the reservoirs with the largest population size in the catchment. Only caffeine was detected in CDU and CUN, which are reservoirs less influenced by urbanization. Metformin was the pharmaceutical with the highest concentrations, reaching 2 191 ng L⁻¹ in FUN. The non-target screening identified 125 chemicals, of which most were pharmaceuticals. The numbers of compounds identified and which were above the LOQ were higher in FUN and SIM, in agreement with results from the target analysis. Metformin is the compound with the highest risk to affect FUN reservoir negatively, based on calculated risk quotients. Considering that the reservoirs are used for multiple purposes, including water supply, irrigation, and aquaculture, it is important to continue investigating micropollutant occurrence to guarantee environmental and human health.

In Brazil, environmental occurrence of micropollutants, such as pharmaceuticals, is rarely studied, and these compounds are not part of national water quality guidelines. In this study, we evaluated the occurrence of micropollutants in the Paraibuna River, located in the southeast region of Brazil, which is the most populated region of the country. Surface water samples were taken every 3 months for 1.5 years at four different sites downstream the city of Juiz de Fora. A total of 28 compounds were analyzed on an UHPLC-Orbitrap-MS/MS using a direct injection method. Nine substances were found in at least one water sample, with concentrations ranging from 11 to 4471 ng L-1. The micropollutants found in the river were not detected at the reference site upstream of the city, except for caffeine, which was present at low concentrations in the reference site. Additionally, a nontarget screening of the river samples was applied, which resulted in the identification of 116 chemicals, most of which were pharmaceuticals. Concentrations of most of the micropollutants varied with season and correlated significantly with rainfall events, which caused dilution in the river. The highest observed concentrations were for pharmaceuticals used for treating chronic diseases, such as metformin, which is used to treat diabetes, and were among the most consumed in Juiz de Fora during the study period. Moderate ecotoxicological risks were found for metformin, oxazepam, triclosan, and tramadol. Considering the complex mixture of micropollutants in the environment, more knowledge is needed to elucidate their ecological risk in aquatic ecosystems.

Emerging organic contaminants (e.g., active pharmaceutical ingredients and personal care products ingredients) are ubiquitous in the environment and potentially harmful to ecosystems, have gained increasing public attention worldwide. Nevertheless, there is a scarcity of data on these contaminants in Africa. In this study, various types of water samples (wastewater, surface water and tap water) collected from Lagos, Nigeria were analyzed for these chemicals by both target and non-target analysis on an UHPLC-Orbitrap-MS/MS. In total, 109 compounds were identified by non-target screening using the online database mzCloud. Level 1 identification confidence was achieved for 13 compounds for which reference standards were available and level 2 was achieved for the rest. In the quantitative analysis, 18 of 38 target compounds were detected, including the parent compounds and their metabolites. Acetaminophen, sulfamethoxazole, acesulfame, and caffeine were detected in all samples with their highest concentrations at 8000, 5300, 16, and 7700 μg/L in wastewater, 140000, 3300, 7.7, and 12000 μg/L in surface water, and 66, 62, 0.17 and 1000 μg/L in tap water, respectively. The occurrence of psychoactive substances, anticancer treatments, antiretrovirals, antihypertensives, antidiabetics and their metabolites were reported in Nigeria for the first time. These results indicate poor wastewater treatment and management in Nigeria, and provide a preliminary profile of organic contaminants occurring in Nigerian waters. The findings from this study urge more future research on chemical pollution in the aquatic environments in Nigeria.

Biodegradation tests are essential for characterizing the behavior of organic micropollutants in the environment, but they are carried out almost exclusively in the laboratory. Test parameters such as temperature and test chemical concentration are often applied in ways that affect observed biodegradation, and laboratory testing requires sophisticated temperature-controlled facilities. We developed a field-based test based on OECD 309 which minimizes the need for laboratory resources such as temperature-controlled facilities by using bottles incubated in the natural water body. The test also utilized contaminant residues present in unspiked natural water to increase the relevance of the results to the local system. A test in a local river and a matching lab-based test were conducted in parallel. We quantified 26 of 40 targeted micropollutants and observed dissipation for 13. Significant differences in half-life (up to a factor of 3.5) between lab and field bottles were observed for 7 compounds, with 6 of 7 degrading more slowly in field bottles. For 4 of these, dissipation was positively correlated to the neutral fraction of the chemical. Differences in the neutral fraction arose due to a higher pH in the lab bottles induced by outgassing of CO₂ from the oversaturated river water. We conclude that pH is an important parameter to control in biodegradation testing and that field-based tests may be more environmentally relevant.

Assessment of micropollutant biodegradation is essential to determine the persistence of potentially hazardous chemicals in aquatic ecosystems. We studied the dissipation half-lives of 10 micropollutants in sediment–water incubations (based on the OECD 308 standard) with sediment from two European rivers sampled upstream and downstream of wastewater treatment plant (WWTP) discharge. Dissipation half-lives (DT50s) were highly variable between the tested compounds, ranging from 1.5 to 772 days. Sediment from one river sampled downstream from the WWTP showed the fastest dissipation of all micropollutants after sediment RNA normalization. By characterizing sediment bacteria using 16S rRNA sequences, bacterial community composition of a sediment was associated with its capacity for dissipating micropollutants. Bacterial amplicon sequence variants of the genera Ralstonia, Pseudomonas, Hyphomicrobium, and Novosphingobium, which are known degraders of contaminants, were significantly more abundant in the sediment incubations where fast dissipation was observed. Our study illuminates the limitations of the OECD 308 standard to account for variation of dissipation rates of micropollutants due to differences in bacterial community composition. This limitation is problematic particularly for those compounds with DT50s close to regulatory persistence criteria. Thus, it is essential to consider bacterial community composition as a source of variability in regulatory biodegradation and persistence assessments.

Previous research has shown that unspiked OECD 309 tests can be used to quantify chemical biodegradation in surface waters, relying on chemical residues already present in the water. Here we test the hypothesis that unspiked OECD 309 tests can quantitatively predict chemical persistence in the environment by comparing chemical half-lives assessed in the laboratory against those measured in the field. The study object was a Swedish lake heavily impacted by treated municipal wastewater. Half-lives in the field were measured by mass balance over 12 weeks. In parallel, half-lives in the lab were determined with an unspiked OECD 309 test run for 60 days. Chemical analysis was conducted using a non-target screening approach. The field study yielded a half-life <100 days for 38 chemicals for which the dominant source was wastewater; 32 of these were also detected in the lab test, whereby 18 had half-lives with a well-constrained uncertainty that did not intersect infinity. For 14 of the 18 chemicals, the field and lab half-lives agreed within a factor 3. In summary, the lab test predicted chemical attenuation in the field well. Limitations of the approach include the need for measurable chemical concentrations in the water body and failure to account for some attenuation mechanisms like phototransformation.