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- Title
A linear solvation energy relationship model of organic chemical partitioning to particulate organic carbon in soils and sediments.
- Authors
KIPKA, UNDINE; DI TORO, DOMINIC M.
- 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 KOC. Chemical class-specific models relating the KOC to the octanol-water partition coefficient KOW 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 KOC for a more diverse set of compounds. A chemically diverse set of KOC 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 KOC 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. Environ. Toxicol. Chem. 2011;30:2013-2022. © 2011 SETAC
- Subjects
PHYSIOLOGICAL effects of chemicals; ORGANIC compound content of soils; SEDIMENT analysis; BIOAVAILABILITY; PARTICULATE matter; HYDROGEN bonding
- Publication
Environmental Toxicology & Chemistry, 2011, Vol 30, Issue 9, p2013
- ISSN
0730-7268
- Publication type
Article
- DOI
10.1002/etc.611