Nontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go?

Hollender, Juliane; Schymanski, Emma L.; Singer, Heinz; Ferguson, P. Lee

doi:10.1021/acs.est.7b02184

Cited by 538 publications

(506 citation statements)

References 58 publications

(146 reference statements)

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“…Information may consider sources as diverse as nontarget screening of the presence of chemicals (Hollender et al 2017) to effect-based methods that assess impacts of complex mixtures in water samples (Altenburger et al 2015). Model results can be combined with information from an "assessment of pressures" (human activities), available monitoring data, and other information.…”

Section: Combining Lines Of Evidence and Planning Of Monitoringmentioning

confidence: 99%

Species sensitivity distributions for use in environmental protection, assessment, and management of aquatic ecosystems for 12 386 chemicals

Posthuma

Gils

et al. 2019

Enviro Toxic and Chemistry

195

183

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The present study considers the collection and use of ecotoxicity data for risk assessment with species sensitivity distributions (SSDs) of chemical pollution in surface water, which are used to quantify the likelihood that critical effect levels are exceeded. This fits the European Water Framework Directive, which suggests using models to assess the likelihood that chemicals affect water quality for management prioritization. We derived SSDs based on chronic and acute ecotoxicity test data for 12 386 compounds. The log‐normal SSDs are characterized by the median and the standard deviation of log‐transformed ecotoxicity data and by a quality score. A case study illustrates the utility of SSDs for water quality assessment and management prioritization. We quantified the chronic and acute mixture toxic pressure of mixture exposures for >22 000 water bodies in Europe for 1760 chemicals for which we had both exposure and hazard data. The results show the likelihood of mixture exposures exceeding a negligible effect level and increasing species loss. The SSDs in the present study represent a versatile and comprehensive approach to prevent, assess, and manage chemical pollution problems. Environ Toxicol Chem 2019;38:905–917. © 2019 SETAC

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Section: Combining Lines Of Evidence and Planning Of Monitoringmentioning

confidence: 99%

Species sensitivity distributions for use in environmental protection, assessment, and management of aquatic ecosystems for 12 386 chemicals

Posthuma

Gils

et al. 2019

Enviro Toxic and Chemistry

195

183

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“…Widely available analytical techniques require preselection of target analytes and commonly include extensive sample preparation. Although new approaches using high-resolution mass spectrometry are being developed to enable nontarget analysis of organic compounds (Samanipour et al 2016;Hollender et al 2017), these techniques are not yet routine and provide information only on organic classes of contaminants. Analysis costs associated with screening just 1 water sample, for example, can be prohibitive when using multiple traditionally available analytical methods for diverse classes of contaminants.…”

Section: Environmental Chemistry: Analysis Fate and Exposurementioning

confidence: 99%

Towards Sustainable Environmental Quality: Priority Research Questions for the Australasian Region of Oceania

Gaw

Harford

Pettigrove

et al. 2019

Integr Envir Assess & Manag

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Environmental challenges persist across the world, including the Australasian region of Oceania, where biodiversity hotspots and unique ecosystems such as the Great Barrier Reef are common. These systems are routinely affected by multiple stressors from anthropogenic activities, and increasingly influenced by global megatrends (e.g., the food–energy–water nexus, demographic transitions to cities) and climate change. Here we report priority research questions from the Global Horizon Scanning Project, which aimed to identify, prioritize, and advance environmental quality research needs from an Australasian perspective, within a global context. We employed a transparent and inclusive process of soliciting key questions from Australasian members of the Society of Environmental Toxicology and Chemistry. Following submission of 78 questions, 20 priority research questions were identified during an expert workshop in Nelson, New Zealand. These research questions covered a range of issues of global relevance, including research needed to more closely integrate ecotoxicology and ecology for the protection of ecosystems, increase flexibility for prioritizing chemical substances currently in commerce, understand the impacts of complex mixtures and multiple stressors, and define environmental quality and ecosystem integrity of temporary waters. Some questions have specific relevance to Australasia, particularly the uncertainties associated with using toxicity data from exotic species to protect unique indigenous species. Several related priority questions deal with the theme of how widely international ecotoxicological data and databases can be applied to regional ecosystems. Other timely questions, which focus on improving predictive chemistry and toxicology tools and techniques, will be important to answer several of the priority questions identified here. Another important question raised was how to protect local cultural and social values and maintain indigenous engagement during problem formulation and identification of ecosystem protection goals. Addressing these questions will be challenging, but doing so promises to advance environmental sustainability in Oceania and globally.

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“…In recent years the use of high-resolution mass spectrometry (HRMS) instrumentation coupled to gas and liquid chromatography has become increasingly common in environmental, exposure and health sciences for the detection of small molecules such as metabolites, natural products and chemicals of concern [1–5]. Advances in instrumentation have led to faster acquisition times, lower limits of detection, and higher resolution, improving the rapid identification of chemicals of interest.…”

Section: Introductionmentioning

confidence: 99%

“…Advances in instrumentation have led to faster acquisition times, lower limits of detection, and higher resolution, improving the rapid identification of chemicals of interest. However, the bottleneck of data processing has evolved to become the foremost challenge for non-targeted and suspect screening analyses (NTA and SSA, respectively) [1, 2, 6]. Workflows to address data processing can vary substantially between laboratories and depend on access to various software and programming capabilities.…”

Section: Introductionmentioning

confidence: 99%

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“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

et al. 2018

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Chemical database searching has become a fixture in many non-targeted identification workflows based on high-resolution mass spectrometry (HRMS). However, the form of a chemical structure observed in HRMS does not always match the form stored in a database (e.g., the neutral form versus a salt; one component of a mixture rather than the mixture form used in a consumer product). Linking the form of a structure observed via HRMS to its related form(s) within a database will enable the return of all relevant variants of a structure, as well as the related metadata, in a single query. A Konstanz Information Miner (KNIME) workflow has been developed to produce structural representations observed using HRMS (“MS-Ready structures”) and links them to those stored in a database. These MS-Ready structures, and associated mappings to the full chemical representations, are surfaced via the US EPA’s Chemistry Dashboard (https://comptox.epa.gov/dashboard/). This article describes the workflow for the generation and linking of ~ 700,000 MS-Ready structures (derived from ~ 760,000 original structures) as well as download, search and export capabilities to serve structure identification using HRMS. The importance of this form of structural representation for HRMS is demonstrated with several examples, including integration with the in silico fragmentation software application MetFrag. The structures, search, download and export functionality are all available through the CompTox Chemistry Dashboard, while the MetFrag implementation can be viewed at https://msbi.ipb-halle.de/MetFragBeta/.Electronic supplementary materialThe online version of this article (10.1186/s13321-018-0299-2) contains supplementary material, which is available to authorized users.

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Nontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go?

Cited by 538 publications

References 58 publications

Species sensitivity distributions for use in environmental protection, assessment, and management of aquatic ecosystems for 12 386 chemicals

Species sensitivity distributions for use in environmental protection, assessment, and management of aquatic ecosystems for 12 386 chemicals

Towards Sustainable Environmental Quality: Priority Research Questions for the Australasian Region of Oceania

“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

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