title: A linear solvation energy relationship model of organic chemical partitioning to particulate organic carbon in soils and sediments.
abstract: Predicting the association of contaminants with particulate organic matter in the environment is critical in determining the fate and bioavailability of chemicals. A ubiquitous measure of contaminant association with soil and sediment particulate organic matter is the organic carbon partition coefficient K(OC) . Chemical class-specific models relating the K(OC) to the octanol-water partition coefficient K(OW) have been used to predict the partitioning to organic carbon in the water column and sediment for nonpolar hydrophobic pollutants and some polar pollutants. A single linear solvation energy relationship (LSER) is proposed as a simpler and chemically based alternative for predicting K(OC) for a more diverse set of compounds. A chemically diverse set of K(OC) data is used to obtain a more robust and more universally representative model of organic carbon partitioning than previously available LSER models. The resulting model has a root mean square error (RMSE) of prediction for log K(OC) of RMSE = 0.48 for the fitted data set and RMSE = 0.55 for an independent data set. An analysis of LSER coefficients highlights the relative importance of hydrogen bonding interactions.
authors: Department of Civil and Environmental Engineering, University of Delaware, Newark, Delaware, USA.
authors: Undine
authors: U
authors: Kipka
authors: Dominic M
authors: DM
authors: Di Toro
mesh_terms: D001578:Benzopyrans / Q000737:chemistry; D002244:Carbon / Q000737:chemistry*; D005618:Fresh Water / Q000737:chemistry; D019015:Geologic Sediments / Q000737:chemistry*; D006812:Humic Substances; D007700:Kinetics; D008956:Models, Chemical; D009930:Organic Chemicals / Q000032:analysis / Q000737:chemistry*; D018570:Risk Assessment; D012987:Soil / Q000737:chemistry*; D012989:Soil Pollutants / Q000032:analysis / Q000737:chemistry*
chemical_list: D001578:Benzopyrans; D006812:Humic Substances; D009930:Organic Chemicals; D012987:Soil; D012989:Soil Pollutants; D002244:Carbon; C005023:fulvic acid