Determination of diffusion coefficients in agarose and polyacrylamide gels for 112 organic chemicals for passive...

The diffusive gradient in thin film technique was recently adapted to organic compounds. The diffusional coefficient (D) is a key parameter needed to calculate the time-weighted average concentration. In this study, two methods are used for D measurement in two gels (agarose and polyacrylamide): the diffusion cell method (D_cell) and the slice stacking method (D_stack). Thus, D were discussed and compared for 112 organic compounds, including pesticides, hormones, and pharmaceuticals. D_stack tends to be higher than D_cell. It could be explained by the presence of a non-negligible diffusive boundary layer thickness in diffusion cell. Consequently, the use of sampling rates (R_S) should be more adequate to determine water concentration, for a given bulk flow velocity. D_stack also corresponds to the diffusion in gel only, allowing the determination of the maximal R_S, and would be considered as a reference value that can be adjusted to in situ conditions, by applying the appropriate DBL thickness. The range and variability of D values found in the literature and obtained in this work were discussed. Relationships between D and compound physicochemical properties (molecular mass, log Dow, polar surface area, van der Waals volume) were investigated. We did not find clear and robust correlation between D and any single physicochemical property, for the set of compounds tested.