Department of Civil Engineering, University of British Columbia, 6250 Applied Science Lane, Vancouver, BC, Canada, V6T 1Z4.
Environ Pollut. 2013 Sep;180:312-23. doi: 10.1016/j.envpol.2013.05.029. Epub 2013 Jun 21.
Physicochemical properties of PBDE congeners are important for modeling their transport, but data are often missing. The quantitative structure-property relationship (QSPR) approach is utilized to fill this gap. Individual research groups often report piecemeal properties through experimental measurements or estimation techniques, but these data seldom satisfy fundamental thermodynamic relationships because of errors. The data then lack internal consistency and cannot be used directly in environmental modeling. This paper critically reviews published experimental data to select the best QSPR models, which are then extended to all 209 PBDE congeners. Properties include aqueous solubility, vapor pressure, Henry's law constant, octanol-water partition coefficient and octanol-air partition coefficient. Their values are next adjusted to satisfy fundamental thermodynamic equations. The resulting values then take advantage of all measurements and provide quick references for modeling and PBDE-contaminated site assessment and remediation. PCBs are also compared with respect to their properties and estimation methods.
多溴二苯醚同系物的物理化学性质对于其传输的建模非常重要，但相关数据通常是缺失的。定量构效关系（QSPR）方法可用于填补这一空白。各个研究小组通常通过实验测量或估算技术来零散地报告性质，但由于误差，这些数据很少满足基本热力学关系。因此，这些数据缺乏内部一致性，不能直接用于环境建模。本文批判性地回顾了已发表的实验数据，以选择最佳的 QSPR 模型，然后将其扩展到所有 209 种多溴二苯醚同系物。性质包括水溶解度、蒸气压、亨利定律常数、辛醇-水分配系数和辛醇-空气分配系数。接下来，对这些值进行调整以满足基本热力学方程。所得值利用了所有的测量值，为建模以及多溴二苯醚污染场地的评估和修复提供了快速参考。还比较了多氯联苯的性质和估算方法。
