title: Predicting organic carbon-water partitioning of hydrophobic organic chemicals in soils and sediments based on water solubility.
abstract: 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.
authors.affiliation: Center for Applied Geoscience, University of Tuebingen, Sigwartstr. 10, D- 72076 Tuebingen, Germany.
authors.forename: Md Muhit
authors.initials: MM
authors.lastname: Razzaque
authors.forename: Peter
authors.initials: P
authors.lastname: Grathwohl
mesh_terms: D002244:Carbon / Q000737:chemistry*; D019015:Geologic Sediments / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D009930:Organic Chemicals / Q000737:chemistry*; D012987:Soil / Q000032:analysis*; D014867:Water / Q000737:chemistry*; D014874:Water Pollutants, Chemical / Q000737:chemistry
chemical_list: D009930:Organic Chemicals; D012987:Soil; D014874:Water Pollutants, Chemical; D014867:Water; D002244:Carbon