Suspect and non-target screening workflow for studying the occurrence, fate, and environmental risk of contaminants in wastewater using data-independent acquisition

El-Deen, Asmaa Kamal; Shimizu, Kuniyoshi

doi:10.1016/j.chroma.2022.462905

Cited by 22 publications

(9 citation statements)

References 56 publications

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“…The remaining OPEs in the effluents of WWTPs were generally discharged into surface water, which might cause potential ecological risks . In this study, the ecological risk of 32 OPEs in the effluent wastewater of all 25 WWTPs was assessed by the calculated RQ values (RQ < 0.1 for low risk, 0.1 < RQ < 1 for medium risk, and RQ > 1 for high risk). , As shown in Table S14, three OPEs (DEGBBCPP, B24DtBPP, and RDP) had RQ > 1 in at least one WWTPs, indicating that their concentrations may pose a significant risk to aquatic species. Note that the extremely high RQ values (966–6410) of B24DtBPP were obtained in all 25 effluents, demonstrating their potential toxicity at ecologically relevant amounts.…”

Section: Resultsmentioning

confidence: 99%

“…The method of risk quotient (RQ) for three taxonomic groups (fish, daphnid, and green algae) was used to assess the ecological risk of pollutants in accordance with the European Commission’s Technical Guidance Document on risk assessment . RQ of each OPE was calculated by dividing the measured concentration in the effluent by predicted no-effect concentration (PNEC) and then multiplying by a dilution factor of 0.1 (considering dilution from wastewater to river). , PNEC was calculated by dividing the lowest acute L(E)C 50 value (concentration causing 50% death or effect) or chronic no-observed-effect concentration (NOEC) of the most sensitive indicator species by the appropriate assessment factor (AF). ,,, The experimental toxicity data for confirmed OPEs were obtained from the ECOTOX database () and the literature. In the absence of toxicity data for identified OPEs, their LC 50 or EC 50 values were predicted using the ECOSAR (Ecological Structure Activity Relationships, version 2.0) Program according to the structures. , Note that the most probable structure was used for level 3 OPEs, for which there may be several structures .…”

Section: Methodsmentioning

confidence: 99%

“…38,42 PNEC was calculated by dividing the lowest acute L(E)C 50 value (concentration causing 50% death or effect) or chronic no-observed-effect concentration (NOEC) of the most sensitive indicator species by the appropriate assessment factor (AF). 35,41,43,44 The experimental toxicity data for confirmed OPEs were obtained from the ECOTOX database (http://cfpub.epa.gov/ecotox) and the literature. In the absence of toxicity data for identified OPEs, their LC 50 or EC 50 values were predicted using the ECOSAR (Ecological Structure Activity Relationships, version 2.0) Program according to the structures.…”

Section: Chemicals and Reagentsmentioning

confidence: 99%

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Unveiling the Occurrence and Potential Ecological Risks of Organophosphate Esters in Municipal Wastewater Treatment Plants across China

Shu

Qian

Zhang

et al. 2023

Environ. Sci. Technol.

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Organophosphate esters (OPEs) discharged from wastewater treatment plants (WWTPs) have attracted increasing concerns because of their potential risks to aquatic ecosystems. The identification of the structures of OPEs is a prerequisite for subsequent assessment of their environmental impacts, which could hardly be accomplished using traditional target analytical methods. In this study, we describe the use of suspect and nontarget screening techniques for identification of organophosphate triesters and diesters (tri-OPEs and di-OPEs) in the influent and effluent samples acquired from 25 municipal WWTPs across China. There are totally 33 different OPE molecules identified, 11 of which are detected in wastewater for the first time and 4 are new to the public. In all tested samples, di-OPEs account for a significant portion (53% on average) of the total OPEs (ng/L−μg/L). More importantly, most of the OPEs could not be eliminated after treatment in these WWTPs, while some of the di-OPEs even accumulate. The research priority of OPEs in the effluent based on ecological risk was also analyzed, and the results reflected a previously unrecognized exposure risk of emerging OPEs for aquatic living organisms. These findings present a holistic understanding of the environmental relevance of OPEs in WWTPs on a country scale, which will hopefully provide guidance for the upgrade of treatment protocols in WWTPs and even for the modification of governmental regulations in the future.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Chemicals and Reagentsmentioning

confidence: 99%

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Unveiling the Occurrence and Potential Ecological Risks of Organophosphate Esters in Municipal Wastewater Treatment Plants across China

Shu

Qian

Zhang

et al. 2023

Environ. Sci. Technol.

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“…Then, the comparison of signal intensities and frequencies of all acquired features between the assigned sample groups is preformed to prioritize the signals that have significant impacts on the experimental results (Figure ). For instance, the effluent and influent of a wastewater treatment plant were conceived as the case and control groups to assess the elimination rates of contaminants in the wastewater treatment process . After data acquisition by liquid chromatography quadruple-time-of-flight mass spectrometry, the extracted molecular features were imported for principal component analysis (PCA), and a notable separation indicated there was significant difference in the features obtained between the effluents and influent samples.…”

Section: Mass Spectrometric Nontarget Screening Analysismentioning

confidence: 99%

Identification and Prioritization of Environmental Organic Pollutants: From an Analytical and Toxicological Perspective

Ruan

Wang

et al. 2023

Chem. Rev.

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Exposure to environmental organic pollutants has triggered significant ecological impacts and adverse health outcomes, which have been received substantial and increasing attention. The contribution of unidentified chemical components is considered as the most significant knowledge gap in understanding the combined effects of pollutant mixtures. To address this issue, remarkable analytical breakthroughs have recently been made. In this review, the basic principles on recognition of environmental organic pollutants are overviewed. Complementary analytical methodologies (i.e., quantitative structure−activity relationship prediction, mass spectrometric nontarget screening, and effect-directed analysis) and experimental platforms are briefly described. The stages of technique development and/or essential parts of the analytical workflow for each of the methodologies are then reviewed. Finally, plausible technique paths and applications of the future nontarget screening methods, interdisciplinary techniques for achieving toxicant identification, and burgeoning strategies on risk assessment of chemical cocktails are discussed.

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“…In the United States, 80% of cities use drinking water sources that are impacted by wastewater discharges . Wastewater effluents contain numerous contaminants of emerging concern (CECs), , and conventional drinking water treatment processes may not achieve complete removal of these contaminants . Antibiotics − and other pharmaceuticals, − neonicotinoid insecticides , as well other pesticides, ,,,, and additional CECs have been found in finished drinking water at ng L –1 to μg L –1 concentrations .…”

Section: Introductionmentioning

confidence: 99%

Contaminant Removal in a Pilot Drinking Water Treatment Plant by Pre-oxidation Followed by Biological Activated Carbon Filtration: Spiking versus Ambient Studies

Berg,

Hozalski,

Kuo-Dahab

et al. 2023

ACS EST Water

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Advanced drinking water treatment including biological activated carbon (BAC) filtration, ozonation, and advanced oxidation processes (AOPs) can improve trace organic contaminant removal compared to conventional processes. Contaminant removals through a pilot-scale lime-softening drinking water treatment plant (pH > 8.5 after recarbonation) using BAC alone and parallel ozone and ozone/hydrogen peroxide (AOP) treatment units followed by BAC were compared. The BAC filters contained aged media (∼14 years) harvested from the full-scale facility. Taste and odor compounds, 1,4-dioxane, neonicotinoids, antibiotics, and other contaminants of emerging concern were spiked into the water ahead of the ozone contactors at concentrations ranging from 26 ng L–1 to 7.3 μg L–1. Removal by BAC filtration varied from 19 ± 11% for 1,4-dioxane to 77 ± 40% for geosmin. Ozone and hydroxyl radical exposures ranging over 0.49–1.27 × 10–2 M s and 0.19–4.67 × 10–10 M s, respectively, improved removal of all spiked contaminants compared to BAC filtration alone, especially for 1,4-dioxane (85 ± 16%). When evaluating contaminant removal at ambient concentrations, however, concentrations of many contaminants rebounded after ozone or AOP treatment due to desorption from the BAC media. Our findings suggest that contaminants may be released from aged BAC unless the material is replaced upon addition of ozone or AOPs to an existing treatment facility.

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Suspect and non-target screening workflow for studying the occurrence, fate, and environmental risk of contaminants in wastewater using data-independent acquisition

Cited by 22 publications

References 56 publications

Unveiling the Occurrence and Potential Ecological Risks of Organophosphate Esters in Municipal Wastewater Treatment Plants across China

Unveiling the Occurrence and Potential Ecological Risks of Organophosphate Esters in Municipal Wastewater Treatment Plants across China

Identification and Prioritization of Environmental Organic Pollutants: From an Analytical and Toxicological Perspective

Contaminant Removal in a Pilot Drinking Water Treatment Plant by Pre-oxidation Followed by Biological Activated Carbon Filtration: Spiking versus Ambient Studies

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