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Understanding quantitative structure-property relationships uncertainty in environmental fate modeling

  • M. Sarfraz Iqbal
  • Laura Golsteijn
  • Tomas Oberg
  • Ullrika Sahlin
  • Ester Papa
  • Simona Kovarich
  • Mark A. J. Huijbregts
Publishing year: 2013
Language: English
Pages: 1069-1076
Publication/Series: Environmental Toxicology and Chemistry
Volume: 32
Issue: 5
Document type: Journal article
Publisher: SETAC and Alliance Communications Group

Abstract 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


  • Earth and Related Environmental Sciences
  • Nontesting strategy
  • Fate assessment
  • Uncertainty analysis
  • Applicability domain
  • Polybrominated diphenyl ethers


  • BECC
  • ISSN: 0730-7268
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