The ECOTOXicology Knowledgebase: A Curated Database of Ecologically Relevant Toxicity Tests to Support Environmental Research and Risk Assessment

Environmental Toxicology and Chemistry, Journal Year: 2022, Volume and Issue: 41(6), P. 1520 - 1539

Published: March 9, 2022

The need for assembled existing and new toxicity data has accelerated as the amount of chemicals introduced into commerce continues to grow regulatory mandates require safety assessments a greater number chemicals. To address this evolving need, ECOTOXicology Knowledgebase (ECOTOX) was developed starting in 1980s is currently world's largest compilation curated ecotoxicity data, providing support chemical ecological research through systematic transparent literature review procedures. recently released version ECOTOX (Ver 5, www.epa.gov/ecotox) provides single-chemical over 12,000 species with one million test results from 50,000 references. Presented an overview ECOTOX, detailing curation processes within context current practices discussing how recent updates improve accessibility reusability assessment, management, environmental Relevant acceptable are identified studies scientific literature, pertinent methodological details extracted following well-established controlled vocabularies newly added quarterly public website. Release Ver included entirely redesigned user interface enhanced queries retrieval options, visualizations aid exploration, customizable outputs export use external applications, interoperability databases tools. This reliable source evolve accessible state-of-the-art increased other relevant resources. Environ Toxicol Chem 2022;41:1520-1539. © 2022 SETAC. article been contributed by US Government employees their work domain USA.

Language: Английский

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Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening

Analytical Chemistry, Journal Year: 2021, Volume and Issue: 93(33), P. 11601 - 11611

Published: Aug. 12, 2021

There is an increasing need for comparable and harmonized retention times (tR) in liquid chromatography (LC) among different laboratories, to provide supplementary evidence the identity of compounds high-resolution mass spectrometry (HRMS)-based suspect nontarget screening investigations. In this study, a rigorously tested, flexible, less system-dependent unified time index (RTI) approach LC presented, based on calibration elution pattern. Two sets 18 calibrants were selected each ESI+ ESI-based maximum overlap with chemical similarity indices from total set 2123 compounds. The resulting set, RTI range between 1 1000, was proposed as most appropriate system after rigorous evaluation, coordinated by NORMAN network. validation done externally instrumentation conditions. can also be used check reproducibility quality quantitative structure-retention relationship (QSRR)-based models built developed systems, which assist removal false-positive annotations. applicability domains QSRR allowed completing identification process higher confidence substances within domain, while indicating those results should treated caution. improve increase comparability laboratories demonstrated two examples. All RTI-related calculations performed online at http://rti.chem.uoa.gr/.

Language: Английский

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NORMAN guidance on suspect and non-target screening in environmental monitoring

Environmental Sciences Europe, Journal Year: 2023, Volume and Issue: 35(1)

Published: Sept. 4, 2023

Abstract Increasing production and use of chemicals awareness their impact on ecosystems humans has led to large interest for broadening the knowledge chemical status environment human health by suspect non-target screening (NTS). To facilitate effective implementation NTS in scientific, commercial governmental laboratories, as well acceptance managers, regulators risk assessors, more harmonisation is required. address this, NORMAN Association members involved activities have prepared this guidance document, based current state knowledge. The document intended provide performing high quality studies data interpretation while increasing promise but also pitfalls challenges associated with these techniques. Guidance provided all steps; from sampling sample preparation analysis chromatography (liquid gas—LC GC) coupled via various ionisation techniques high-resolution tandem mass spectrometry (HRMS/MS), through evaluation reporting context NTS. Although most experience within network still involves water polar compounds using LC–HRMS/MS, other matrices (sediment, soil, biota, dust, air) instrumentation (GC, ion mobility) are covered, reflecting rapid development extension field. Due ongoing developments, different questions addressed manifold use, feel that no standard operation process can be at stage. However, appropriate analytical methods, processing databases commonly compiled workflows introduced, limitations discussed recommendations cases provided. Proper assurance, quantification without reference standards results clear confidence identification assignment complete together a glossary definitions. community greatly supports sharing experiences open science hopes guideline effort.

Language: Английский

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The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry

Environmental Sciences Europe, Journal Year: 2022, Volume and Issue: 34(1)

Published: Oct. 21, 2022

Abstract Background The NORMAN Association ( https://www.norman-network.com/ ) initiated the Suspect List Exchange (NORMAN-SLE; https://www.norman-network.com/nds/SLE/ in 2015, following collaborative trial on non-target screening of environmental water samples by mass spectrometry. Since then, this exchange information chemicals that are expected to occur environment, along with accompanying expert knowledge and references, has become a valuable base for “suspect screening” lists. NORMAN-SLE now serves as FAIR (Findable, Accessible, Interoperable, Reusable) chemical resource worldwide. Results contains 99 separate suspect list collections (as May 2022) from over 70 contributors around world, totalling 100,000 unique substances. substance classes include per- polyfluoroalkyl substances (PFAS), pharmaceuticals, pesticides, natural toxins, high production volume covered under European REACH regulation (EC: 1272/2008), priority contaminants emerging concern (CECs) regulatory lists partners. Several focus transformation products (TPs) complex features detected environment various levels provenance structural information. Each is available download. merged, curated collection also Substance Database (NORMAN SusDat). Both SusDat integrated within System (NDS). individual receive digital object identifiers (DOIs) traceable versioning via Zenodo community https://zenodo.org/communities/norman-sle ), total > 40,000 views, 50,000 downloads 40 citations (May 2022). content progressively into large open databases such PubChem https://pubchem.ncbi.nlm.nih.gov/ US EPA’s CompTox Chemicals Dashboard https://comptox.epa.gov/dashboard/ enabling further access these lists, additional functionality calculated properties resources offer. significant annotation NORMAN-SLE, including classification browser https://pubchem.ncbi.nlm.nih.gov/classification/#hid=101 ). Conclusions offers specialized service hosting relevance an open, manner allows integration other major resources. These efforts foster between scientists regulators, supporting paradigm shift “one substance, one assessment” approach. New submissions welcome contacts provided website

Language: Английский

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One planet: one health. A call to support the initiative on a global science–policy body on chemicals and waste

Environmental Sciences Europe, Journal Year: 2022, Volume and Issue: 34(1)

Published: March 8, 2022

The chemical pollution crisis severely threatens human and environmental health globally. To tackle this challenge the establishment of an overarching international science-policy body has recently been suggested. We strongly support initiative based on awareness that humanity already likely left safe operating space within planetary boundaries for novel entities including pollution. Immediate action is essential needs to be informed by sound scientific knowledge data compiled critically evaluated interface body. Major challenges such a are (i) foster global production exposure, impacts governance going beyond data-rich regions (e.g., Europe North America), (ii) cover entirety hazardous chemicals, mixtures wastes, (iii) follow one-health perspective considering risks posed chemicals waste ecosystem health, (iv) strive solution-oriented assessments systems thinking. Based multiple evidence urgent scale, we call scientists practitioners mobilize their networks intensify interaction with national governments negotiations intergovernmental explaining anticipated benefit health.

Language: Английский

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Curated mode-of-action data and effect concentrations for chemicals relevant for the aquatic environment

Scientific Data, Journal Year: 2024, Volume and Issue: 11(1)

Published: Jan. 10, 2024

Chemicals in the aquatic environment can be harmful to organisms and ecosystems. Knowledge on effect concentrations as well mechanisms modes of interaction with biological molecules signaling pathways is necessary perform chemical risk assessment identify toxic compounds. To this end, we developed criteria a pipeline for harvesting summarizing from US ECOTOX database three species groups algae, crustaceans, fish researched action more than 3,300 environmentally relevant chemicals literature databases. We provide curated dataset ready used based monitoring data first comprehensive collection categorization environmental chemicals. Authorities, regulators, scientists use grouping chemicals, establishment meaningful groups, development vitro silico approaches testing assessment.

Language: Английский

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Communicating with Stakeholders to Identify High-Impact Research Directions for Non-Targeted Analysis

Analytical Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 30, 2025

Non-targeted analysis (NTA) using high-resolution mass spectrometry without defined chemical targets has the potential to expand and improve monitoring in many fields. Despite rapid advancements within research community, NTA methods data remain underutilized by beneficiaries. To better understand barriers toward widespread adoption, Best Practices for Non-Targeted Analysis (BP4NTA) working group conducted focus meetings follow-up surveys with scientists (n = 61) from various sectors (e.g., drinking water utilities, epidemiologists, n 9) where is expected provide future value. Meeting participants included producers end-users of a wide range familiarity outputs. Discussions focused on identifying specific that limit adoption setting product development priorities. Stated priorities fell into four major categories: 1) education training materials; 2) QA/QC frameworks study design guidance; 3) accessible compound databases libraries; 4) linkages fate toxicity information. Based participant feedback, this manuscript proposes directions, such as standardization materials, BP4NTA other institutions can pursue use application scenarios decision contexts.

Language: Английский

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Suspect and non-target screening: the last frontier in environmental analysis

Analytical Methods, Journal Year: 2021, Volume and Issue: 13(16), P. 1876 - 1904

Published: Jan. 1, 2021

This review evaluates the state of art suspect and non-target screening techniques including sampling, sample treatment, instrumental analysis, data processing an examination recent applications in xenobiotics' environmental occurrence.

Language: Английский

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Making Waves: Collaboration in the time of SARS-CoV-2 - rapid development of an international co-operation and wastewater surveillance database to support public health decision-making

Water Research, Journal Year: 2021, Volume and Issue: 199, P. 117167 - 117167

Published: April 22, 2021

Language: Английский

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European Green Deal — research directions. a systematic literature review

Economics and Environment, Journal Year: 2022, Volume and Issue: 81(2), P. 8 - 38

Published: July 9, 2022

The article provided a classification of scientific research relating to European Green Deal (EGD) issues assess their compatibility with areas identified in the EGD strategy document and identify emerging future directions. A systematic literature review was based on bibliometric analysis focused articles Scopus Web Science databases. aimed identify, integrate evaluate selected topic clearly defined criteria. Research query included (TITLE-ABS-KEY (“EU” OR europ*) AND TITLE-ABS-KEY (“green deal”) ) case TS = “green Science. In total, 641 publication records were qualified for analysis. allowed identifying eight thematic clusters linking them strategy. enabled identification international undertaken relation Deal. These cover variety topics from social sciences, engineering, agriculture, sciences natural sciences. Clusters included: Energy, circular economy, industry, building, mobility, food, biodiversity pollution.

Language: Английский

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