A LINEAR SOLVATION ENERGY RELATIONSHIP MODEL OF ORGANIC CHEMICAL PARTITIONING TO PARTICULATE ORGANIC CARBON IN SOILS AND SEDIMENTS

作者：Kipka Undine; Di Toro Dominic M^*

来源：Environmental Toxicology and Chemistry, 2011, 30(9): 2013-2022.

DOI：10.1002/etc.611

• K(OC)
• Particulate organic matter
• Hydrogen bonding
• Linear solvation energy relationship
• Polyparameter model

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. Environ. Toxicol. Chem. 2011;30:2013-2022.

• 出版日期2011-9