title: Understanding quantitative structure-property relationships uncertainty in environmental fate modeling.
abstract: 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 (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 carbon-water 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.
authors: School of Natural Sciences, Linnaeus University, Kalmar, Sweden. muhammad.sarfraziqbal@lnu.se
authors: M
authors: M
authors: Sarfraz Iqbal
authors: Laura
authors: L
authors: Golsteijn
authors: Tomas
authors: T
authors: Öberg
authors: Ullrika
authors: U
authors: Sahlin
authors: Ester
authors: E
authors: Papa
authors: Simona
authors: S
authors: Kovarich
authors: Mark A J
authors: MA
authors: Huijbregts
mesh_terms: D004777:Environment; D004784:Environmental Monitoring / Q000379:methods*; D004785:Environmental Pollutants / Q000032:analysis / Q000737:chemistry*; D006207:Half-Life; D055768:Halogenated Diphenyl Ethers / Q000032:analysis / Q000737:chemistry; D008956:Models, Chemical; D010782:Photolysis; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D035501:Uncertainty
chemical_list: D004785:Environmental Pollutants; D055768:Halogenated Diphenyl Ethers