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

Chemosphere, Journal Year: 2021, Volume and Issue: 279, P. 130530 - 130530

Published: April 8, 2021

Language: Английский

---

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

Journal of Cheminformatics, Journal Year: 2025, Volume and Issue: 17(1)

Published: Jan. 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.

Language: Английский

---

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

Environment International, Journal Year: 2021, Volume and Issue: 152, P. 106479 - 106479

Published: March 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.

Language: Английский

---

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

Environmental Science & Technology, Journal Year: 2023, Volume and Issue: 57(10), P. 4143 - 4152

Published: March 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.

Language: Английский

---

Temporal scales of pesticide exposure and risks in German small streams

The Science of The Total Environment, Journal Year: 2023, Volume and Issue: 871, P. 162105 - 162105

Published: Feb. 8, 2023

Language: Английский

---

Neurotoxic mixture effects of chemicals extracted from blood of pregnant women

Science, Journal Year: 2024, Volume and Issue: 386(6719), P. 301 - 309

Published: Oct. 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.

Language: Английский

---

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, Journal Year: 2024, Volume and Issue: 921, P. 171054 - 171054

Published: Feb. 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.

Language: Английский

---

Exploring the Concepts of Concentration Addition and Independent Action Using a Linear Low‐Effect Mixture Model

Environmental Toxicology and Chemistry, Journal Year: 2020, Volume and Issue: 39(12), P. 2552 - 2559

Published: Sept. 25, 2020

Chemicals emitted into the environment are typically present at low concentrations but may act together in mixtures. Concentration-response curves of vitro bioassays were often linear for effect levels <30%, and predictions concentration addition (CA) similarly acting chemicals independent action (IA) dissimilarly overlapped. We derived a joint CA/IA mixture model low-effect level portion concentration-response curves. In first case study, we evaluated cytotoxicity over 200 mixtures up to 17 components that mixed ratios as they occurred river water. The full IA indistinguishable from CA 10% effect, confirming applicability levels. second if environmental trigger effects enough apply. detected scaled by their toxic potencies estimate complex mixture. 86% 156 samples fell validity range (<10% level), assumption unit summation. is not suitable testing specific hypotheses interactions mixtures, where more refined models required; it helpful interpretation (multicomponent) especially water with relatively level. Environ Toxicol Chem 2020;39:2552-2559. © 2020 Authors. Environmental Toxicology Chemistry published Wiley Periodicals LLC on behalf SETAC.

Language: Английский

---

Wastewater treatment efficacy evaluated with in vitro bioassays

Water Research X, Journal Year: 2020, Volume and Issue: 9, P. 100072 - 100072

Published: Oct. 1, 2020

Bioassays show promise as a complementary approach to chemical analysis assess the efficacy of wastewater treatment processes they can detect mixture effects all bioactive chemicals in sample. We investigated ten Australian plants (WWTPs) covering 42% national population over seven consecutive days. Solid-phase extracts influent and effluent were subjected an vitro test battery with six bioassays nine endpoints that captured major modes action detected receiving surface waters. WWTP influents effluents compared on basis population- flow-normalised effect loads, which provided insights into biological exhibited by before after treatment. Effect removal varied between depended process. An ozonation step had best efficacy, while WWTPs only primary resulted poor effects. was generally better for estrogenic peroxisome proliferator-activated receptor than inhibition photosynthesis, is consistent persistence herbicides causing this effect. Cytotoxicity oxidative stress response sum parameter including transformation products poorer specific except photosynthesis inhibition. Although more 500 analysed, explained typically less 10% measured effect, apart from algal toxicity, where majority could be one dominant herbicide, diuron. Overall, current study demonstrated utility applying alongside evaluate loads pollution reaching efficacy.

Language: Английский

---

Effect‐Based Trigger Values for Mixtures of Chemicals in Surface Water Detected with In Vitro Bioassays

Environmental Toxicology and Chemistry, Journal Year: 2020, Volume and Issue: 40(2), P. 487 - 499

Published: Nov. 30, 2020

Abstract Effect‐based trigger (EBT) values for in vitro bioassays are important surface water quality monitoring because they define the threshold between acceptable and poor quality. They have been derived highly specific bioassays, such as hormone‐receptor activation reporter gene by reading across from existing chemical guideline values. This read‐across method is not easily applicable to indicative of adaptive stress responses, which triggered many different chemicals, nuclear receptors xenobiotic metabolism, chemicals bind with rather low specificity. We propose an alternative approach EBT distribution specificity ratios all active chemicals. The ratio predicted baseline toxicity a given bioassay its measured endpoint. Unlike previous methods derive EBTs, proposed accounts mixture effects includes only high‐potency EBTs were cytotoxicity that was defined equivalent 1% native sample. scaled median log‐normal each bioassay. illustrate new using example AREc32 assay, oxidative response, 2 receptor assays targeting peroxisome proliferator–activated gamma arylhydrocarbon receptor. less conservative than previously but able differentiate untreated insufficiently treated wastewater treatment plant effluent secondary or tertiary water. Environ Toxicol Chem 2021;40:487–499. © 2020 Authors. Environmental Toxicology Chemistry published Wiley Periodicals LLC on behalf SETAC.

Language: Английский

---