Novel Experimental–Modeling Approach for Characterizing Perfluorinated Surfactants in Soils

Soil contamination is still poorly understood and modeled in part because of the difficulties of looking inside the “black box” constituted by soils. Here, we investigated the application of a recently developed ¹H NMR technique to ¹⁹F NMR relaxometry experiments and utilized the results as inputs for an existing model. This novel approach yields ¹⁹F T₂ NMR relaxation values of any fluorinated contaminant, which are among the most dangerous contaminants, allowing us to noninvasively and directly monitor their fate in soils. Using this protocol, we quantified the amount of a fluorinated xenobiotic (heptafluorobutyric acid, HFBA) in three different environments in soil aggregate packings and monitored contaminant exchange dynamics between these compartments. A model computing HFBA partition dynamics between different soil compartments showed that these three environments corresponded to HFBA in solution (i) between and (ii) inside the soil aggregates and (iii) to HFBA adsorbed to (or strongly interacting with) the soil constituents. In addition to providing a straightforward way of determining the sorption kinetics of any fluorinated contaminant, this work also highlights the strengths of a combined experimental–​modeling approach to unambiguously understand experimental data and more generally to study contaminant fate in soils.