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UNDERSTANDING QUANTITATIVE STRUCTURE–PROPERTY RELATIONSHIPS UNCERTAINTY IN ENVIRONMENTAL FATE MODELING
Author(s) -
Sarfraz Iqbal M.,
Golsteijn Laura,
Öberg Tomas,
Sahlin Ullrika,
Papa Ester,
Kovarich Simona,
Huijbregts Mark A.J.
Publication year - 2013
Publication title -
environmental toxicology and chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.1
H-Index - 171
eISSN - 1552-8618
pISSN - 0730-7268
DOI - 10.1002/etc.2167
Subject(s) - quantitative structure–activity relationship , applicability domain , uncertainty analysis , molecular descriptor , environmental chemistry , biochemical engineering , chemistry , polybrominated diphenyl ethers , in silico , environmental science , biological system , computer science , organic chemistry , pollutant , biology , stereochemistry , biochemistry , engineering , gene , simulation
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 ( P OV ) 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 P OV 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 P OV 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