In the straight but more narrow channels of the MTW framework the rigid molecules also experience a strong deformation on average. The 16 MR zeolite JZT only shows a slight increase in average interaction energy while the two smallest pore frameworks, FER and TON, show less favorable interaction on average since strong deformation is imposed on adsorbed PPCPs leading to large energy penalties. While increasing interaction energies are observed for MWW, MEL and MFI, actual adsorption can be ruled out for a lot of molecules from a realistic point of view because diffusion through the narrow channels into the larger cages or side pockets is improbable for a lot of molecules. Generally, it can be concluded that a good fit between the molecule and the framework is favorable to maximize the interaction energy. For flexible molecules, this implies that the pores must be large enough to accommodate the smaller rigid units without deformation but narrow enough that dispersion interactions are maximized. For rigid molecules the shape of the molecule and the topology of the framework have to match, as it has been highlighted for CBZ@IFR or EST@MOR. From these criteria recommendations for application can be made for each molecule (for more information see SI). Crucial for a broad, yet selective removal would be versatility in pore size and pore shape to be able to accommodate variously sized and shaped molecules. A composite material of several frameworks containing different pore sizes and topologies, e. g. DON, IFR, MOR and MEL or MTW, could be most fit to adsorb a variety of pollutants efficiently. Also, the development of new frameworks could be inspired by these criteria. Some available frameworks like MFI, MWW or BEA contain beneficial features like intersecting channels, forming larger pockets and cages. Similar frameworks but with more versatility in pore size (10/12/14 MR) could be ideal candidates for the adsorption of a variety of PPCPs.