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The partition behavior of fluorotelomer alcohols and olefins

机译：氟调聚物醇和烯烃的分配行为

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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.
机译：在本文中，我们介绍了含氟调聚物醇和烯烃的许多平衡分配常数，其中包括空气/水和辛醇/空气分配的数据。这些数据对于环境命运建模通常是必需的。我们的数据与文献中的数据大相径庭。对一致性和合理性的全面检查强烈表明，此处发布的数据是正确的。结果，与以前的数据相比，含氟调聚物醇将更多地吸附到有机相中，并留在水相中的趋势较小。所呈现的分区数据还允许我们导出化合物可经历的各种特异性（例如，H键）和非特异性（例如，范德华斯）分子间相互作用的描述符。这些描述符可用于多参数线性自由能关系（pp-LFER）中，以便预测多种其他分配系数（例如，空气/溶剂，溶剂/水）及其空气/水分配的温度依赖性。我们在此介绍的实验和理论方法可以作为一般示例，说明需要执行哪些操作以确保获得有机污染物的高质量理化数据。

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