A multivariate chemical map of industrial chemicals – Assessment of various protocols for identification of chemicals of potential concern

Stenberg, Mia; Linusson, Anna; Tysklind, Mats; Andersson, Patrik L.

doi:10.1016/j.chemosphere.2009.05.011

Cited by 16 publications

(7 citation statements)

References 18 publications

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“…Screening point values are also within an order of magnitude for anionic surfactant data from ECO-TOX and for alkyl sulfates (also anionic) from IUCLID and SIDS dossiers. Recently, several publications have discussed various techniques described as read-across approaches to hazard identification [25][26][27]. Goals of read-across approaches may include the use of existing information to provide an ecotoxicological concentration estimate to serve as a screening point value (SPV) for establishment of a safety value, reduce uncertainty surrounding risk management decisions, and allow prioritization of further testing needs.…”

Section: Discussionmentioning

confidence: 99%

Application of chemical toxicity distributions to ecotoxicology data requirements under REACH

Williams

Berninger

Brooks

2011

Enviro Toxic and Chemistry

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The European Union's REACH regulation has further highlighted the lack of ecotoxicological data for substances in the marketplace. The mandates under REACH (registration, evaluation, authorization, and restriction of chemicals) to produce data and minimize testing on vertebrates present an impetus for advanced hazard assessment techniques using read-across. Research in our group has recently focused on probabilistic ecotoxicological hazard assessment approaches using chemical toxicity distributions (CTDs). Using available data for chemicals with similar modes of action or within a chemical class may allow for selection of a screening point value (SPV) for development of environmental safety values, based on a probabilistic distribution of toxicity values for a specific endpoint in an ecological receptor. Ecotoxicity data for acetylcholinesterase inhibitors and surfactants in Daphnia magna and Pimephales promelas were gathered from several data sources, including the U.S. Environmental Protection Agency's ECOTOX and Pesticides Ecotoxicity databases, the peer-reviewed literature, and the Human and Environmental Risk Assessment (HERA) project. Chemical toxicity distributions were subsequently developed, and the first and fifth centiles were used as SPVs for the development of screening-predicted no-effect concentrations (sPNECs). The first and fifth centiles of these distributions were divided by an assessment factor of 1,000, as recommended by REACH guidance. Use of screening values created using these techniques could support the processes of data dossier development and environmental exposure assessment, allowing for rigorous prioritization in testing and monitoring to fill data gaps.

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Section: Discussionmentioning

confidence: 99%

Application of chemical toxicity distributions to ecotoxicology data requirements under REACH

Williams

Berninger

Brooks

2011

Enviro Toxic and Chemistry

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“…A total of 64 chemical descriptors (Table S4, Supplementary Material) were generated in MOE (ver. 2015.1001) (Chemical Computing Group 2019) and were used as previously described (Rännar and Andersson 2010;Stenberg et al 2009). These descriptors were selected owing to their interpretability, which made it relatively simple to discuss the chemistry in the multivariate statistical analysis.…”

Section: Descriptor Generation Principal Component Analysis and Clumentioning

confidence: 99%

Investigating the OECD database of per- and polyfluoroalkyl substances – chemical variation and applicability of current fate models

et al. 2020

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Environmental context. A diverse range of materials contain organofluorine chemicals, some of which are hazardous and widely distributed in the environment. We investigated an inventory of over 4700 organofluorine compounds, characterised their chemical diversity and selected representatives for future testing to fill knowledge gaps about their environmental fate and effects. Fate and property models were examined and concluded to be valid for only a fraction of studied organofluorines.

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“…ref. [5][6][7][8][9][10]. However, evaluating chemicals for actual exposures and potential risks also requires information on emissions (E) or release rates.…”

Section: Introductionmentioning

confidence: 99%

Screening organic chemicals in commerce for emissions in the context of environmental and human exposure

et al. 2012

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Quantitative knowledge of organic chemical release into the environment is essential to understand and predict human exposure as well as to develop rational control strategies for any substances of concern. While significant efforts have been invested to characterize and screen organic chemicals for hazardous properties, relatively less effort has been directed toward estimating emissions and hence also risks. Here, a rapid throughput method to estimate emissions of discrete organic chemicals in commerce has been developed, applied and evaluated to support screening studies aimed at ranking and identifying chemicals of potential concern. The method builds upon information in the European Union Technical Guidance Document and utilizes information on quantities in commerce (production and/or import rates), chemical function (use patterns) and physical-chemical properties to estimate emissions to air, soil and water within the OECD for five stages of the chemical life-cycle. The method is applied to 16,029 discrete substances (identified by CAS numbers) from five national and international high production volume lists. As access to consistent input data remains fragmented or even impossible, particular attention is given to estimating, evaluating and discussing uncertainties in the resulting emission scenarios. The uncertainty for individual substances typically spans 3 to 4 orders of magnitude for this initial tier screening method. Information on uncertainties in emissions is useful as any screening or categorization methods which solely rely on threshold values are at risk of leading to a significant number of either false positives or false negatives. A limited evaluation of the screening method's estimates for a sub-set of about 100 substances, compared against independent and more detailed emission scenarios presented in various European Risk Assessment Reports, highlights that up-to-date and accurate information on quantities in commerce as well as a detailed breakdown on chemical function are critically needed for developing more realistic emission scenarios.

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A multivariate chemical map of industrial chemicals – Assessment of various protocols for identification of chemicals of potential concern

Cited by 16 publications

References 18 publications

Application of chemical toxicity distributions to ecotoxicology data requirements under REACH

Application of chemical toxicity distributions to ecotoxicology data requirements under REACH

Investigating the OECD database of per- and polyfluoroalkyl substances – chemical variation and applicability of current fate models

Screening organic chemicals in commerce for emissions in the context of environmental and human exposure

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