Equilibrium Sorption of Structurally Diverse Organic Ions to Bovine Serum Albumin
Equilibrium Sorption of Structurally Diverse Organic Ions to Bovine Serum Albumin
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DOI：
10.1021/acs.est.5b06176
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发表时间：
2016-05-17
影响因子：
11.4
通讯作者：
Endo, Satoshi
中科院分区：
文献类型：
--
作者：
Henneberger, Luise;Goss, Kai-Uwe;Endo, Satoshi
可靠的分配数据对于评估化学品的生物累积潜力和毒性至关重要。与中性有机化学品相比，离子有机化学品（IOC）的分配行为对于环境科学家来说仍然是一个黑匣子。血清白蛋白（血浆中的主要蛋白质）的分离强烈影响许多化学物质（包括 IOC）的自由溶解浓度，从而影响它们在体内的运输和分布。由于很少有一致的 IOC 分配数据集，因此测量了牛血清 k(BSA/w))、白蛋白-水分配系数（本研究中针对 45 种阴离子和 4 种阳离子有机化学品，包括各种取代的苯甲酸和萘甲酸、磺酸盐以及几种农药和药物。本研究的结果表明，与 BSA 的结合很大程度上受到化学品的三维结构和吸附分子上取代位置的影响。例如，我们发现异构化学品（例如 3,4-二氯苯甲酸和 2,6-二氯苯甲酸）以及 1-萘甲酸和 2-萘甲酸之间的差异大于 1.5 个对数单位，传统建模方法（例如基于辛醇-水分配系数）很难预测有机离子 (R-2) 的 log K-BSA/w。
Reliable partitioning data are essential for assessing the bioaccumulation potential and the toxicity of chemicals. In contrast to neutral organic chemicals, the partitioning behavior of ionogenic organic chemicals (IOCs) is still a black box for environmental scientists. Partitioning to serum albumin, the major protein in blood plasma, strongly influences the freely dissolved concentration of many chemicals (including IOCs), which affects their transport and distribution in the body. Because consistent data sets for partitioning of IOCs are rarely available, bovine serum k(BSA/w)) were measured, albumin-water partition coefficients ( in this study for 45 anionic and 4 cationic organic chemicals, including various substituted benzoic and naphthoic acids, sulfonates and several pesticides and pharmaceuticals. The results of, this study suggest that binding to BSA is substantially influenced by the three-dimensional structure of the chemicals and the position of substitutions on the sorbing molecules. For example, we found a difference of >1.5 log units between isomeric chemicals such as 3,4-dichlorobenzoic acid and 2,6-dichlorobenzoic acid, and 1-naphthoic acid and 2-naphthoic acid. Conventional. modeling approaches (e.g., based on octanol-water partition coefficients) poorly predict log K-BSA/w of organic ions (R-2