Integration of Nontarget Screening and QSPR Models to Identify Novel Organophosphate Esters of High Priority in Aquatic Environment

Environmental Science & Technology, Год журнала: 2024, Номер 58(32), С. 14506 - 14517

Опубликована: Авг. 1, 2024

With the development of large numbers novel organophosphate esters (OPEs) alternatives, it is imperative to screen and identify those with high priority. In this study, surface water, biofilms, freshwater snails were collected from flow-in rivers Taihu Lake Basin, China. Screened by target, suspect, nontarget analysis, 11 traditional 14 OPEs identified, which 5 first discovered in Basin. The OPE concentrations water ranged 196 2568 ng/L, primary homologue tris(2,4-ditert-butylphenyl) phosphate (TDtBPP) being newly was likely derived transformation phosphite. majority identified displayed substantially higher bioaccumulation biomagnification potentials biofilm-snail food chain than ones. Quantitative structure–property relationship models revealed both hydrophobicity polarity influenced OPEs, while electrostatic attraction also had a contribution biofilm. TDtBPP determined as utmost priority toxicological index scheme, integrated concentration, bioaccumulation, biomagnification, acute toxicity, endocrine disrupting potential OPEs. These findings provide insights into behaviors scientific bases for better management high-risk pollutants aquatic ecosystem.

Язык: Английский

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Tracing Contaminants of Emerging Concern and Their Transformations in the Whole Treatment Process of a Municipal Wastewater Treatment Plant Using Nontarget Screening and Molecular Networking Strategies

Water Research, Год журнала: 2024, Номер 267, С. 122522 - 122522

Опубликована: Сен. 25, 2024

Язык: Английский

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Contribution of Coal Tar Sources to Polycyclic Aromatic Compounds and Associated Ecological Risk in Lake Ontario Sediments: Inference from a Novel Marker

Environmental Science & Technology, Год журнала: 2025, Номер unknown

Опубликована: Янв. 27, 2025

Coal tar-related products as a source of polycyclic aromatic compounds (PACs) are particularly concerning due to high PAC concentrations and inadequate management. Benzo[b]carbazole, benzocarbazole isomer exclusively found in coal tar-derived products, acts an ideal marker distinguish tar sources from others, enabling more robust quantification contributions PACs. To evaluate the historical recent levels PACs Lake Ontario associated ecological risk, we analyzed 31 3 BCBz isomers surface sediments sediment core. In sediments, summed ranged 170 11,000 ng/g, dry weight, 63–90% which were attributed 16 EPA hydrocarbons (PAHs). Our results suggest contribution by contamination has increased over past decades reached 40% sediments. Employing toxicological-priority-index scheme for field data, molecular weight PAHs identified priority Cumulative risk assessments indicate that with exception Mimico Creek, all other sampling sites exhibited elevated values.

Язык: Английский

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Organic Micropollutants in Waterways of a Large-Scale Water Diversion Project: Insights from Nontarget Screening and “Community” Analysis

Environmental Science & Technology, Год журнала: 2025, Номер 59(5), С. 2765 - 2777

Опубликована: Янв. 31, 2025

Large-scale water diversion projects are essential for meeting the needs of water-stressed regions, necessitating an evaluation their impact on quality and aquatic ecosystems. This study provides first snapshots organic micropollutants (OMPs) along 1466 km Eastern Route China's South-to-North Water Diversion Project. Using nontarget analysis with ultrahigh-performance liquid chromatography high-resolution mass spectrometry, we identified quantified 357 OMPs from samples collected during period (WDP) nonwater (NWDP). The included 136 household compounds, 112 agricultural 102 industrial 7 traffic markers. Significant regional variations in OMP concentrations compositions were observed NWDP due to diverse local pollution sources route. However, such differences reduced WDP, likely transfer. diversity varied substantially but was more stable less distance decay WDP. Network indicated closer relationships between suggesting a consistent spatial distribution. source overwhelmingly influenced These findings underscore need ongoing assessments

Язык: Английский

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Identification and Prioritization of Emerging Organophosphorus Compounds Beyond Organophosphate Esters in Chinese Estuarine Waters

Environmental Science & Technology, Год журнала: 2025, Номер unknown

Опубликована: Фев. 17, 2025

Organophosphorus compounds (OPCs) pose potential hazards to human health and aquatic ecosystems. However, limited knowledge of emerging OPCs beyond organophosphate esters (OPEs) hinders a thorough understanding the environmental occurrence exposure risks. Through target, suspect, nontarget screening analysis, 64 were successfully identified in Chinese estuarine waters, including 24 known OPEs 40 analogues (i.e., quaternary phosphonium, phosphine oxide, organophosphonate, organothiophosphate esters). Domestic wastewater agricultural industrial discharges factors influencing OPC distribution patterns. In particular, phosphoniums oxides accounted for over 50% total loading Yellow Jia Rivers, which likely polluted by phosphorus-related industries. Risk quotient (RQ) calculations showed that tetrabutylphosphonium contributed most algae toxicity due biocidal effects onium salts, while chloroalkyl dominated ecological risks daphnia fish. The multicriteria decision analysis approach was further introduced relative chemical ranking considering variations hazard criteria occurrence, fate, OPCs. results indicate aryl have priority similar and, therefore, require more attention.

Язык: Английский

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Machine Learning-based Classification for the Prioritization of Potentially Hazardous Chemicals with Structural Alerts in Nontarget Screening

Environmental Science & Technology, Год журнала: 2025, Номер unknown

Опубликована: Март 7, 2025

Nontarget screening (NTS) with liquid chromatography high-resolution mass spectrometry (LC-HRMS) is commonly used to detect unknown organic micropollutants in the environment. One of main challenges NTS prioritization relevant LC-HRMS features. A novel strategy based on structural alerts select features that correspond potentially hazardous chemicals presented here. This leverages raw tandem spectra (MS2) and machine learning models predict probability alerts. The were trained fragments neutral losses from experimental MS2 data. feasibility this approach evaluated for two groups: aromatic amines organophosphorus neural network classification model achieved an Area Under Curve Receiver Operating Characteristics (AUC-ROC) 0.97 a true positive rate 0.65 test set. random forest AUC-ROC value 0.82 0.58 successfully applied prioritize surface water samples, showcasing high potential develop implement further.

Язык: Английский

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Suspect Screening of Pharmaceuticals and Their Transformation Products (TPs) in Wastewater during COVID-19 Infection Peak: Identification of New TPs and Elevated Risks

Environmental Science & Technology, Год журнала: 2025, Номер unknown

Опубликована: Март 5, 2025

Pharmaceuticals and their transformation products (TPs) in wastewater are emerging contaminants that pose risks to ecosystems human health. Here, a typical period marked by the easing of "zero-COVID" policy December 2022, resulting unprecedented infections China, was chosen illustrate environmental impact pharmaceutical usage during COVID-19 pandemic. A suspect screening workflow developed identify pharmaceuticals influent effluent from treatment plant (WWTP) peak postpeak periods COVID-19, integrating medication recommendations TPs' prediction. total 114 TPs were identified (13 detected for first time WWTP) using liquid chromatography coupled with high-resolution mass spectrometry (LC-HRMS). Wastewater-based epidemiology analysis showed most predominant nonsteroidal anti-inflammatory drugs. Interestingly, consumption propafenone increased after infection peak, possibly linked long symptoms. Risks further evaluated based on concentration, detection frequency, PMT (persistence, mobility, toxicity) properties, revealing aminopyrine, acetaminophen, etc. even greater ToxPi scores than parent compounds. This study highlights elevated posed discharge epidemics necessity monitoring.

Язык: Английский

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Unraveling the Composition Profile and Ecological Risk of Triazine Herbicides and Their Transformation Products in Urban Sewage Discharge

Environmental Science & Technology, Год журнала: 2025, Номер unknown

Опубликована: Март 19, 2025

Triazine herbicides (THs) are used globally to control weeds in urban environments, but their transformation products (TPs) rarely considered due the lack of reference standards. In this study, a total 41 TPs were found wastewater influents and effluents 28 municipal treatment plants (MWWTPs) from six cities China by integrating suspect screening (36 TPs), molecular networking (9 diagnostic fragment searching (12 TPs). Among these, 36 detected for first time aquatic reported environments. Polar THs only partially removed aqueous phase process. Concentrations present ranged 107 435 ng/L. Thus, discharged pose medium risk freshwater algae receiving waters. Moreover, 4 (ametryne, atrazine, terbutryn, prometryne) 3 (atrazine-desisopropyl, TP247, TP258) significant risks several effluents. Considering persistent mobile properties ecological TPs, these contaminants should be specifically further environmental monitoring included regulation.

Язык: Английский

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Strategies to Reduce Uncertainties from the Best Available Physicochemical Parameters Used for Modeling Novel Organophosphate Esters across Multimedia Environments

Environmental Science & Technology, Год журнала: 2025, Номер unknown

Опубликована: Март 19, 2025

Organophosphate esters (OPEs) raise growing environmental and human health concerns globally. However, numerous novel OPEs lack data on physicochemical properties, which are essential for assessing fate, exposure, risks. This study predicted water solubility (Sw), vapor pressure (Vp), octanol-water partition coefficient (Kow), octanol-air (Koa) at 25 °C 46 by identifying optimal in silico tools establishing prediction strategies based molecular weights (MWs). Prediction discrepancies between increased with MWs structural complexity. Method evaluations compounds > 450 g/mol suggest that COSMOtherm is advantageous predicting Sw Vp alkyl-OPEs, while SPARC better aryl- halogenated-OPEs. For 500 g/mol, recommended Kow Koa prediction, respectively. smaller OPEs, average values from the top three of COSMOtherm, SPARC, EPI Suite, OPERA, ranked validation traditional flame retardants, recommended. Using improper software could cause deviations multimedia distribution overall persistence environment up to 83 350%, The present strategy useful enhance reliability risk assessments various emerging contaminants.

Язык: Английский

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Unveiling the overlooked silent threat: High-throughput suspect screening of antibiotics and multidimensional heterogeneity in aquatic ecosystems of megacity

Journal of Hazardous Materials, Год журнала: 2025, Номер unknown, С. 138193 - 138193

Опубликована: Апрель 1, 2025

Язык: Английский

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