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Assessing predictive uncertainty in comparative toxicity potentials of triazoles
Linnaeus University, Faculty of Health and Life Sciences, Department of Biology and Environmental Science.
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2014 (English)In: Environmental Toxicology and Chemistry, ISSN 0730-7268, E-ISSN 1552-8618, Vol. 33, no 2, p. 293-301Article in journal (Refereed) Published
Abstract [en]

Comparative toxicity potentials (CTPs) quantify the potential ecotoxicological impacts of chemicals per unit of emission. They are the product of a substance's environmental fate, exposure, and hazardous concentration. When empirical data are lacking, substance properties can be predicted. The goal of the present study was to assess the influence of predictive uncertainty in substance property predictions on the CTPs of triazoles. Physicochemical and toxic properties were predicted with quantitative structure-activity relationships (QSARs), and uncertainty in the predictions was quantified with use of the data underlying the QSARs. Degradation half-lives were based on a probability distribution representing experimental half-lives of triazoles. Uncertainty related to the species' sample size that was present in the prediction of the hazardous aquatic concentration was also included. All parameter uncertainties were treated as probability distributions, and propagated by Monte Carlo simulations. The 90% confidence interval of the CTPs typically spanned nearly 4 orders of magnitude. The CTP uncertainty was mainly determined by uncertainty in soil sorption and soil degradation rates, together with the small number of species sampled. In contrast, uncertainty in species-specific toxicity predictions contributed relatively little. The findings imply that the reliability of CTP predictions for the chemicals studied can be improved particularly by including experimental data for soil sorption and soil degradation, and by developing toxicity QSARs for more species. (c) 2013 SETAC

Place, publisher, year, edition, pages
2014. Vol. 33, no 2, p. 293-301
Keywords [en]
Comparative toxicity potential, Quantitative structure-activity relationship, Uncertainty, Probabilistic modeling, Triazoles
National Category
Environmental Sciences
Research subject
Natural Science, Environmental Science
Identifiers
URN: urn:nbn:se:lnu:diva-32165DOI: 10.1002/etc.2429ISI: 000329556600005Scopus ID: 2-s2.0-84892479331OAI: oai:DiVA.org:lnu-32165DiVA, id: diva2:694704
Available from: 2014-02-07 Created: 2014-02-07 Last updated: 2017-12-06Bibliographically approved

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Iqbal, Muhammad SarfrazSahlin, Ullrika

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CiteExportLink to record
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