Transport of volatile organic compounds (VOCs) through porous media with active surfaces takes place in many important applications, such as in cellulose-based materials for packaging. Generally, it is a complex process that combines diffusion with sorption at any time. To date, the data needed to use and validate the mathematical models proposed in literature to describe the mentioned processes are scarce and have not been systematically compiled. As an extension of the model of Ramarao et al. (Dry Technol 21(10):2007–2056, 2003) for the water vapor transport through paper, we propose to describe the transport of VOCs by a nonlinear Fisher–Kolmogorov–Petrovsky–Piskunov equation coupled to a partial differential equation (PDE) for the sorption process. The proposed PDE system contains specific material parameters such as diffusion coefficients and adsorption rates as multiplication factors. Although these parameters are essential for solving the PDEs at a given time scale, not all of the required parameters can be directly deduced from experiments, particularly diffusion coefficients and sorption constants. Therefore, we propose to use experimental concentration data, obtained for the migration of dimethyl sulfoxide (DMSO) through a stack of paper sheets, to infer the sorption constant. These concentrations are considered as the outcome of a model prediction and are inserted into an inverse boundary problem. We employ Physics-Informed Neural Networks (PINNs) to find the underlying sorption constant of DMSO on paper from this inverse problem. We illustrate how to practically combine PINN-based calculations with experimental data to obtain trustworthy transport-related material parameters. Finally we verify the obtained parameter by solving the forward migration problem via PINNs and finite element methods on the relevant time scale and show the satisfactory correspondence between the simulation and experimental results.