Masaryk University, Faculty of Science, Research Centre for Toxic Compounds in the Environment (RECETOX), Kamenice 753/5, 625 00, Brno, Czech Republic; Deltares, PO. Box 85467, 3508 AL, Utrecht, the Netherlands.
Chemosphere. 2018 Nov;210:662-671. doi: 10.1016/j.chemosphere.2018.07.054. Epub 2018 Jul 12.
To further support implementation of monitoring by passive sampling, robust sampler-water partition coefficients (K) are required to convert data from passive sampler into aqueous phase concentrations. In this work silicone-water partition coefficients were determined for ∼80 hydrophobic organic contaminants using the cosolvent method. Partition coefficients (K) were measured in pure water and water-methanol mixtures up to a methanol mole fraction of 0.3 (50% v/v). Subsequently, logK in pure water was determined as the intercept of linear regression of the logK with the corresponding methanol mole fractions. LogK were determined for phthalates, musks, organo phosphorus flame-retardants, chlorobenzenes, pesticides, some PCBs and a number of miscellaneous compounds. The median standard error and 95% confidence interval of the measured logK was 0.06 and 0.13, respectively. The overall relationship between K and K seems insufficient to predict K for unknown compounds. Prediction may work within a group of compounds with similar nature, e.g. homologues but HCH isomers having the same K exhibit K ranging over an order of magnitude. Long alkyl-chain phthalates and tris(2-ethylhexyl) phosphate; all having a molecular volume >400 Å, deviated the most from the K-K relationship.
为了进一步支持被动采样监测的实施，需要稳健的采样器-水分配系数（K）将被动采样器的数据转换为水相浓度。在这项工作中，使用共溶剂法测定了约 80 种疏水性有机污染物的硅酮-水分配系数。在纯水和甲醇摩尔分数高达 0.3（50% v/v）的甲醇-水混合物中测量了分配系数（K）。随后，将纯水的 logK 确定为 logK 与相应甲醇摩尔分数的线性回归的截距。测定了邻苯二甲酸酯、麝香、有机磷阻燃剂、氯苯、农药、一些多氯联苯和一些杂项化合物的 logK。测量的 logK 的中值标准误差和 95%置信区间分别为 0.06 和 0.13。K 和 K 之间的总体关系不足以预测未知化合物的 K。在具有相似性质的化合物组内，例如同系物，预测可能有效，但具有相同 K 的 HCH 异构体的 K 范围超过一个数量级。长链烷基邻苯二甲酸酯和磷酸三（2-乙基己基）酯；所有这些化合物的分子体积均>400 Å，与 K-K 关系偏离最大。
