Department of Chemistry, Wayne State University, Detroit, MI 48202, USA.
J Chromatogr A. 2013 Nov 22;1317:85-104. doi: 10.1016/j.chroma.2013.05.045. Epub 2013 May 27.
This article provides an overview of chromatographic methods as surrogate models for environmental processes and for the determination of descriptors for compounds of environmental interest. The solvation parameter model is the link to the identification of suitable chromatographic models for the estimation of environmental properties using a set of tools that allow screening of chromatographic databases for the selection of candidate systems. As an alternative approach, many transport and distribution properties of environmental interest can be described directly by the solvation parameter model. Environmental properties for compounds with known descriptors can then be predicted through these models. The central role chromatographic methods, together with liquid-liquid partition coefficients, occupy in the determination of the six descriptors used in the solvation parameter model is detailed. There is a current need to accelerate efforts to expand the coverage of environmental process models by incorporating more complex molecules of contemporary environmental interest. For many of these molecules descriptor values are unavailable and their determination should be prioritized.
本文概述了色谱方法作为环境过程的替代模型，以及用于确定环境相关化合物描述符的方法。溶剂参数模型是将一组工具链接起来，用于使用一组工具来筛选色谱数据库以选择候选系统，从而估计环境性质的合适色谱模型的关键。作为替代方法，许多环境相关的输运和分布性质可以直接通过溶剂参数模型来描述。然后可以通过这些模型来预测具有已知描述符的化合物的环境性质。详细说明了色谱方法与液-液分配系数一起在确定溶剂参数模型中使用的六个描述符中的核心作用。目前需要加快努力，通过纳入更复杂的现代环境相关分子来扩展环境过程模型的覆盖范围。对于这些分子中的许多，描述符值不可用，应该优先确定它们的测定值。
