Determination of diffusion coefficients in agarose and polyacrylamide gels for 112 organic chemicals for passive sampling by organic Diffusive Gradients in Thin films (o-DGT)

Abstract

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.

Keywords: Diffusion cell method; Diffusion coefficients; Organic compounds; Passive sampler; Slice stacking method; o-DGT.