The partition behavior of fluorotelomer alcohols and olefins
The partition behavior of fluorotelomer alcohols and olefins
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DOI：
10.1021/es060004p
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发表时间：
2006-06-01
影响因子：
11.4
通讯作者：
Schmidt, Torsten C.
中科院分区：
文献类型：
--
作者：
Goss, Kai-Uwe;Bronner, Guido;Schmidt, Torsten C.
在本文中，我们提出了一些氟调聚物醇和烯烃的平衡分配常数，其中包括空气/水和辛醇/空气分配的数据。这些数据通常是环境归趋建模所必需的。我们的数据与文献中的数据有很大差异。对一致性和可解释性的全面检查强烈表明，这里公布的数据是正确的。因此，氟调聚物醇将更多地吸附到有机相，并且具有比基于先前数据所预期的更小的保留在水相中的趋势。所呈现的分区数据还允许我们导出各种特定（例如，例如，在一个实施例中，H-键）和非特异性（e.例如，在一个实施例中，货车德瓦耳斯）分子间的相互作用。这些描述符可用于多参数线性自由能关系（pp-LFER）中，以便预测各种各样的其它分区系数（例如，空气/溶剂、溶剂/水）以及它们的空气/水分配的温度依赖性。我们在这里提出的实验和理论方法可以作为一个一般的例子，需要做什么，以确保高质量的有机污染物的物理化学数据。
In this paper we present a number of equilibrium partition constants for fluorotelomer alcohols and olefins among them data for air/water and octanol/air partitioning. These data are typically required for environmental fate modeling. Our data deviate substantially from those in the literature. A comprehensive check for consistency and plausibility strongly suggests that the data published here are correct. As a consequence the fluorotelomer alcohols will sorb much more to organic phases and have a smaller tendency to remain in the water phase than expected based on previous data. The presented partition data also allow us to derive descriptors for the various kinds of specific (e. g., H-bonds) and nonspecific (e. g., van der Waals) intermolecular interactions that the compounds can undergo. These descriptors can be used in polyparameter linear free energy relationships (pp-LFER) in order to predict a large variety of other partition coefficients (e.g., air/solvent, solvent/water) as well as the temperature dependence of their air/water partitioning. The experimental and theoretical approach that we present here can serve as a general example for what needs to be done in order to ensure high quality physicochemical data for organic pollutants.