UNDERSTANDING QUANTITATIVE STRUCTURE–PROPERTY RELATIONSHIPS UNCERTAINTY IN ENVIRONMENTAL FATE MODELING. (29th March 2013)

• Record Type: Journal Article
• Authors: Sarfraz Iqbal, M.; Golsteijn, Laura; Öberg, Tomas; Sahlin, Ullrika; Papa, Ester; Kovarich, Simona; Huijbregts, Mark A.J.
• Is Part Of: Environmental toxicology and chemistry. Volume 32:Number 5(2013:May)
• Page Start: 1069
• Page End: 1076
• Publication Date: 2013-03-29
• Subjects: Pollution -- Environmental aspects -- Periodicals; Environmental chemistry -- Periodicals; 615.902
• DOI: 10.1002/etc.2167
• Languages: English
• ISSNs: 0730-7268

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <sec id="etc2167-sec-0001" sec-type="section"> <p>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 structure–property 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 (<italic>P</italic><sub>OV</sub>) 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 carbon–water partition coefficient, hydroxyl radical degradation, biodegradation, and photolytic degradation. Uncertainty in <italic>P</italic><sub>OV</sub> 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 <italic>P</italic><sub>OV</sub> 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;32:1069–1076. © 2013 SETAC</p> </sec> </abstract>