title: Linear and non-linear relationships between soil sorption and hydrophobicity: model, validation and influencing factors.
abstract: The hydrophobic parameter represented by the octanol/water partition coefficient (logP) is commonly used to predict the soil sorption coefficient (K(oc)). However, a simple non-linear relationship between logK(oc) and logP has not been reported in the literature. In the present paper, soil sorption data for 701 compounds was investigated. The results show that logK(oc) is linearly related to logP for compounds with logP in the range of 0.5-7.5 and non-linearly related to logP for the compounds in a wide range of logP. A non-linear model has been developed between logK(oc) and logP for a wide range of compounds in the training set. This model was validated in terms of average error (AE), average absolute error (AAE) and root-mean squared error (RMSE) by using an external test set with 107 compounds. Nearly the same predictive capacity was observed in comparison with existing models. However, this non-linear model is simple, and uses only one parameter. The best model developed in this paper is a non-linear model with six correction factors for six specific classes of compounds. This model can well predict logK(oc) for 701 diverse compounds with AAE = 0.37. The reasons for systemic deviations in these groups may be attributed to the difference of sorption mechanism for hydrophilic/polar compounds, low solubility for highly hydrophobic compounds, hydrolysis of esters in solution, volatilization for volatile compounds and highly experimental errors for compounds with extremely high or low sorption coefficients.
authors.affiliation: Key Laboratory for Wetland Ecology and Vegetation Restoration of National Environmental Protection, Department of Environmental Sciences, Northeast Normal University, Changchun, Jilin 130024, PR China.
authors.forename: Yang
authors.initials: Y
authors.lastname: Wen
authors.forename: Li M
authors.initials: LM
authors.lastname: Su
authors.forename: Wei C
authors.initials: WC
authors.lastname: Qin
authors.forename: Ling
authors.initials: L
authors.lastname: Fu
authors.forename: Jia
authors.initials: J
authors.lastname: He
authors.forename: Yuan H
authors.initials: YH
authors.lastname: Zhao
mesh_terms: D000327:Adsorption; D057927:Hydrophobic and Hydrophilic Interactions; D016014:Linear Models; D017711:Nonlinear Dynamics; D015203:Reproducibility of Results; D012987:Soil / Q000737:chemistry*; D012995:Solubility; D014835:Volatilization
chemical_list: D012987:Soil