The browser you are using is not supported by this website. All versions of Internet Explorer are no longer supported, either by us or Microsoft (read more here: https://www.microsoft.com/en-us/microsoft-365/windows/end-of-ie-support).

Please use a modern browser to fully experience our website, such as the newest versions of Edge, Chrome, Firefox or Safari etc.

ullrika at the uncertainty show

Ullrika Sahlin

Senior lecturer

ullrika at the uncertainty show

Understanding quantitative structure-property relationships uncertainty in environmental fate modeling

Author

  • M. Sarfraz Iqbal
  • Laura Golsteijn
  • Tomas Oberg
  • Ullrika Sahlin
  • Ester Papa
  • Simona Kovarich
  • Mark A. J. Huijbregts

Summary, in English

In cases in which experimental data on chemical-specific input parameters are lacking, chemical regulations allow the use of alternatives to testing, such as in silico predictions based on quantitative structureproperty relationships (QSPRs). Such predictions are often given as point estimates; however, little is known about the extent to which uncertainties associated with QSPR predictions contribute to uncertainty in fate assessments. In the present study, QSPR-induced uncertainty in overall persistence (POV) and long-range transport potential (LRTP) was studied by integrating QSPRs into probabilistic assessments of five polybrominated diphenyl ethers (PBDEs), using the multimedia fate model Simplebox. The uncertainty analysis considered QSPR predictions of the fate input parameters' melting point, water solubility, vapor pressure, organic carbonwater partition coefficient, hydroxyl radical degradation, biodegradation, and photolytic degradation. Uncertainty in POV and LRTP was dominated by the uncertainty in direct photolysis and the biodegradation half-life in water. However, the QSPRs developed specifically for PBDEs had a relatively low contribution to uncertainty. These findings suggest that the reliability of the ranking of PBDEs on the basis of POV and LRTP can be substantially improved by developing better QSPRs to estimate degradation properties. The present study demonstrates the use of uncertainty and sensitivity analyses in nontesting strategies and highlights the need for guidance when compounds fall outside the applicability domain of a QSPR. Environ. Toxicol. Chem. 2013;32:10691076. (c) 2013 SETAC

Department/s

  • BECC: Biodiversity and Ecosystem services in a Changing Climate

Publishing year

2013

Language

English

Pages

1069-1076

Publication/Series

Environmental Toxicology and Chemistry

Volume

32

Issue

5

Document type

Journal article

Publisher

John Wiley & Sons Inc.

Topic

  • Earth and Related Environmental Sciences

Keywords

  • Nontesting strategy
  • Fate assessment
  • Uncertainty analysis
  • Applicability domain
  • Polybrominated diphenyl ethers

Status

Published

ISBN/ISSN/Other

  • ISSN: 0730-7268