Comprehensive characterization of tire and road wear particles in highway tunnel road dust by use of size and density fractionation

Chemosphere, Год журнала: 2021, Номер 279, С. 130530 - 130530

Опубликована: Апрель 8, 2021

Язык: Английский

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MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data

Journal of Cheminformatics, Год журнала: 2025, Номер 17(1)

Опубликована: Янв. 31, 2025

MLinvitroTox is an automated Python pipeline developed for high-throughput hazard-driven prioritization of toxicologically relevant signals detected in complex environmental samples through high-resolution tandem mass spectrometry (HRMS/MS). a machine learning (ML) framework comprising 490 independent XGBoost classifiers trained on molecular fingerprints from chemical structures and target-specific endpoints the ToxCast/Tox21 invitroDBv4.1 database. For each analyzed HRMS feature, generates 490-bit bioactivity fingerprint used as basis prioritization, focusing time-consuming identification efforts features most likely to cause adverse effects. The practical advantages are demonstrated groundwater data. Among 874 which were derived spectra, including 630 nontargets, 185 spectral matches, 59 targets, around 4% feature/endpoint relationship pairs predicted be active. Cross-checking predictions targets matches with invitroDB data confirmed 120 active 6791 nonactive while mislabeling 88 56 non-active relationships. By filtering according probability, endpoint scores, similarity training data, number potentially toxic was reduced by at least one order magnitude. This refinement makes analytical confirmation feasible, offering significant benefits cost-efficient risk assessment.Scientific Contribution:In contrast classical ML-based approaches toxicity prediction, predicts (i.e., distinct m/z signals) based MS2 fragmentation spectra rather than identified features. While original proof concept study accompanied release v1 KNIME workflow, this study, we v2 package, which, addition automation, expands functionality include predicting structures, cleaning up generating fingerprints, customizing models, retraining custom Furthermore, result improvements processing, realized concurrently released pytcpl package processing input MLinvitroTox, current introduces enhancements model accuracy, coverage biological mechanistic overall interpretability.

Язык: Английский

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Water quality and ecological risks in European surface waters – Monitoring improves while water quality decreases

Environment International, Год журнала: 2021, Номер 152, С. 106479 - 106479

Опубликована: Март 7, 2021

Aquatic ecosystems are at risk of being impaired by various organic chemicals, however comprehensive large-scale evaluations waterbodies' status and trends rare. Here, surface water monitoring data, gathered as part the EU Water Framework Directive comprising occurrence 352 contaminants (>8.3 mil. measurements; 2001–2015; 8213 sites) in 31 European countries, was used to evaluate past current environmental risks for three aquatic species groups: fish, invertebrates, plants. Monitoring quality indices were defined per country found improve over time. Relationships became apparent between countries' index their success detecting contaminants. Across EU, more frequently recent years. Overall, 35.7% (n = 17,484) sites exceeded least one acute regulatory threshold level (RTL) each year, average significantly increased time fish (τ 0.498, p 0.01) invertebrates 0.429, 0.03). This indicates an chemical pressure Europe's waterbodies overall exceedances. Pesticides identified main drivers (>85% RTL exceedances) with most acutely Europe. Agricultural land-use clearly primary spatial driver observed throughout waters. Issues data heterogeneity highlighted also followed subsequent improvement recommendations, strengthening future assessments. ecosystem integrity remains across Europe, signaling demand continued improvements.

Язык: Английский

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Contamination Pattern and Risk Assessment of Polar Compounds in Snow Melt: An Integrative Proxy of Road Runoffs

Environmental Science & Technology, Год журнала: 2023, Номер 57(10), С. 4143 - 4152

Опубликована: Март 2, 2023

To assess the contamination and potential risk of snow melt with polar compounds, road background was sampled during a melting event at 23 sites city Leipzig screened for 489 chemicals using liquid chromatography high-resolution mass spectrometry target screening. Additionally, six 24 h composite samples were taken from influent effluent wastewater treatment plant (WWTP) event. 207 compounds least detected once (concentrations between 0.80 ng/L 75 μg/L). Consistent patterns traffic-related dominated chemical profile (58 in concentrations 1.3 to μg/L) among them 2-benzothiazole sulfonic acid 1-cyclohexyl-3-phenylurea tire wear denatonium used as bittern vehicle fluids. Besides, analysis unveiled presence rubber additive 6-PPD its transformation product N-(1.3-dimethylbutyl)-N′-phenyl-p-phenylenediamine quinone (6-PPDQ) known cause acute toxicity sensitive fish species. The also 149 other such food additives, pharmaceuticals, pesticides. Several biocides identified major contributors, more site-specific occurrence, toxic risks algae (five samples) invertebrates (six samples). Ametryn, flumioxazin, 1,2-cyclohexane dicarboxylic diisononyl ester are main contributing algae, while etofenprox bendiocarb found contributors crustacean risk. Correlations WWTP flow rate allowed us discriminate urban runoff sources dominant sources. Removal rates showed that some largely eliminated (removal higher than 80%) 6-PPDQ, others persisted WWTP.

Язык: Английский

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Temporal scales of pesticide exposure and risks in German small streams

The Science of The Total Environment, Год журнала: 2023, Номер 871, С. 162105 - 162105

Опубликована: Фев. 8, 2023

Язык: Английский

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Effect-Directed Analysis Combined with Nontarget Screening to Identify Unmonitored Toxic Substances in the Environment

Environmental Science & Technology, Год журнала: 2023, Номер 57(48), С. 19148 - 19155

Опубликована: Ноя. 16, 2023

Effect-directed analysis (EDA) combined with nontarget screening (NTS) has established a valuable tool for the identification of unmonitored toxic substances in environmental samples. It consists three main steps: (1) highly potent fraction identification, (2) toxicant candidate selection, and (3) major identification. Here, we discuss methodology, current status, limitations, future challenges EDA NTS. This method been applied successfully to various samples, such as sediments, wastewater treatment plant effluents, biota. We present several case studies highlight key results. undergone significant technological advancements past 20 years, establishment its components: target chemical analysis, bioassays, fractionation, NTS, data processing. However, it not incorporated widely into monitoring programs. provide suggestions application NTS programs management, further research needs.

Язык: Английский

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Neurotoxic mixture effects of chemicals extracted from blood of pregnant women

Science, Год журнала: 2024, Номер 386(6719), С. 301 - 309

Опубликована: Окт. 17, 2024

Human biomonitoring studies typically capture only a small and unknown fraction of the entire chemical universe. We combined analysis with high-throughput in vitro assay for neurotoxicity to complex mixtures organic chemicals blood. Plasma samples 624 pregnant women from German LiNA cohort were extracted nonselective extraction method chemicals. 294 >1000 target analytes detected quantified. Many as well whole extracts interfered neurite development. Experimental testing simulated confirmed additive mixture effects at concentrations less than individual chemicals' effect thresholds. The use screening bioassays has potential improve human provide new approach including epidemiological studies.

Язык: Английский

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A multi-scenario risk assessment strategy applied to mixtures of chemicals of emerging concern in the River Aconcagua basin in Central Chile

The Science of The Total Environment, Год журнала: 2024, Номер 921, С. 171054 - 171054

Опубликована: Фев. 18, 2024

Environmental risk assessments strategies that account for the complexity of exposures are needed in order to evaluate toxic pressure emerging chemicals, which also provide suggestions mitigation and management, if necessary. Currently, most studies on co-occurrence environmental impacts chemicals concern (CECs) conducted countries Global North, leaving massive knowledge gaps South. In this study, we implement a multi-scenario assessment strategy improve both exposure hazard components chemical process. Our incorporates systematic consideration weighting CECs were not detected, as well an evaluation uncertainties associated with Quantitative Structure-Activity Relationships (QSARs) predictions chronic ecotoxicity. Furthermore, present novel approach identifying mixture drivers. To expand our beyond well-studied aquatic ecosystems, applied River Aconcagua basin Central Chile. The analysis revealed concentrations exceeded acceptable thresholds selected organism groups vulnerable taxonomic groups. Streams flowing through agricultural areas sites near river mouth exhibited highest risks. Notably, eight drivers among 153 co-occurring accounted 66–92 % observed risks basin. Six them pesticides pharmaceuticals, classes known their high biological activity specific target organisms.

Язык: Английский

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Occurrence and potential risk of steroid hormones in selected surface water and wastewater treatment plants in western Kenya

Environmental Pollution, Год журнала: 2025, Номер 367, С. 125623 - 125623

Опубликована: Янв. 1, 2025

Язык: Английский

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The European regulatory system for plant protection products—cause of a “Silent Spring” or highly advanced and protective?

Integrated Environmental Assessment and Management, Год журнала: 2025, Номер unknown

Опубликована: Янв. 6, 2025

Current publications that are shaping public perception repeatedly claim residues of plant protection products (PPP) in the environment demonstrate gaps assessing exposure and effects PPP, allegedly revealing inability European regulatory system to prevent environmental contamination damage such as biodiversity decline. The hypothesis is risk assessments rely on inappropriate predictive models underestimate do not explicitly account for impact combinations stressors physiological differences stress responses. This article puts this criticism into context allow a more balanced evaluation PPP. There broad consensus decline real. analyzed current literature causes chemical contamination. main drivers identified were land use changes structural uniformity agricultural landscapes or multiple contaminants emitted by various sources wastewater discharge systems. Comparing measured concentrations from published monitoring studies with predictions assessment reveals only slight occasional exceedances few scenarios compounds. Therefore, call greater conservatism authorization process PPPs will lead an improvement situation. We suggest enhancing landscape diversity through Union Common Agricultural Policy reducing farmyard effluents. management toolbox should be expanded include flexible localized mitigation measures treatment options reduce applied amounts off-target exposure.

Язык: Английский

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