1 Food Production Engineering, Department of Systems Biology, Technical University of Denmark2 Department of Chemical and Biochemical Engineering, Technical University of Denmark3 Center for Phase Equilibria and Separation Processes, Department of Chemical and Biochemical Engineering, Technical University of Denmark4 Center for Energy Resources Engineering, Center, Technical University of Denmark5 Department of Systems Biology, Technical University of Denmark
Environmental properties of one type of nonionic surfactants, the alcohol ethoxylates (polyoxyethylene alcohols), are predicted using the UNIFAC (universal quasi-chemical functional group activity coefficient) method. Various properties are considered; the octanol-water partition coefficient (Kow), the bioconcentration factor (BCF), and the toxicity. Kow values of alcohol ethoxylates are difficult to measure. Existing methods such as those in commercial software like ACD,ClogP and KowWin have not been applied to surfactants, and they fail for heavy alcohol ethoxylates (alkyl carbon numbers above 12). Thus, the Kow values are predicted here via UNIFAC and compared to the few available experimental data. Based on the predicted Kow values, a correlation between Kow and hydrophilic-lipophilic balance (HLB) is establi2shed because HLB is a widely used parameter in surfactant applications. Finally, BCF and toxicity of alcohol ethoxylates are correlated with their Kow. The proposed approach can be extended to other families of nonionic surfactants.
Industrial and Engineering Chemistry Research, 2005, Vol 44, Issue 18, p. 7255-7261