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Hazardous persistent organic pollutants (POPs) interact in soil with the soilorganic matter (SOM) but this interaction is insufficiently understood at themolecular level. We investigated the adsorption of hexachlorobenzene (HCB) onsoil samples with systematically modified SOM. These samples included theoriginal soil, the soil modified by adding a hot water extract (HWE) fraction(soil+3 HWE and soil+6 HWE), and the pyrolyzed soil. The SOM contents increasedin the order pyrolyzed soil < original soil < soil+3 HWE < soil+6 HWE. For thelatter three samples this order was also valid for the HCB adsorption. Thepyrolyzed soil adsorbed more HCB than the other samples at low initialconcentrations, but at higher concentrations the HCB adsorption became weakerthan in the samples with HWE addition. This adsorption behaviour combined withthe differences in the chemical composition between the soil samples suggestedthat alkylated aromatic, phenol, and lignin monomer compounds contributed mostto the HCB adsorption. To obtain a molecular level understanding, a test sethas been developed on the basis of elemental analysis which comprises 32representative soil constituents. The calculated binding free energy for HCBwith each representative system shows that HCB binds to SOM stronger than tosoil minerals. For SOM, HCB binds to alkylated aromatic, phenols, ligninmonomers, and hydrophobic aliphatic compounds stronger than to polar aliphaticcompounds confirming the above adsorption isotherms. Moreover, quantitativestructure-activity relationship (QSAR) of the binding free energy withindependent physical properties of the test set systems for the first timeindicated that the polarizability, the partial charge on the carbon atoms, andthe molar volume are the most important properties controlling HCB-SOMinteractions.

How Soil Organic Matter Composition Controls Hexachlorobenzene-Soil-Interactions: Adsorption Isotherms and Quantum Chemical Modelling