Razzaque Md Muhit, Grathwohl Peter
Center for Applied Geoscience, University of Tuebingen, Sigwartstr. 10, D- 72076 Tuebingen, Germany.
Water Res. 2008 Aug;42(14):3775-80. doi: 10.1016/j.watres.2008.07.003. Epub 2008 Jul 15.
For predicting organic carbon-water partitioning of organic pollutants in soils and sediments, a simple empirical relationship is derived from Raoult's law and fitted to data sets of experimental organic carbon normalized partition coefficients (K(oc)) and aqueous solubilities (S(i)) of 64 hydrophobic organic chemicals (HOCs) from literature including mono- and polycyclic aromatic hydrocarbons, halogenated monoaromatic and alkyl hydrocarbons, and polychlorinated biphenyls. Although over 5 orders of magnitude are covered in sorptivity (logK(oc)), the new relationship (logK(oc)=-0.85 logS(i)-0.55) predicts K(oc) with an average absolute deviation of only 0.23 log units. The relationship between K(oc) and S(i) is inverse and slightly nonlinear. The product of K(oc) times S(i) (=K(oc)( *), which indicates the theoretical maximum contaminant loading at its solubility limit per unit mass of organic carbon) is 0.098kgkg(-1) and 0.012kgkg(-1) for compounds with water solubilities of 1gL(-1) and 1microgL(-1), respectively.
为预测土壤和沉积物中有机污染物的有机碳 - 水分配情况，从拉乌尔定律推导出一个简单的经验关系式，并将其与文献中64种疏水性有机化合物（HOCs）的实验有机碳归一化分配系数（K(oc)）和水溶解度（S(i)）数据集进行拟合，这些化合物包括单环和多环芳烃、卤代单芳烃和烷基烃以及多氯联苯。尽管吸附系数（logK(oc)）涵盖了超过5个数量级，但新关系式（logK(oc)= -0.85 logS(i)-0.55）预测K(oc)的平均绝对偏差仅为0.23对数单位。K(oc)与S(i)之间的关系呈反比且略有非线性。对于水溶解度分别为1gL(-1)和1μg L(-1)的化合物，K(oc)乘以S(i)的乘积（=K(oc)( *)，表示在其溶解度极限下每单位质量有机碳的理论最大污染物负荷）分别为0.098kgkg(-1)和0.012kgkg(-1)。
