Table in section S5 in the SI shows the interaction energies for all PPCPs with all zeolites in which the PPCPs could be inserted. As an instructive example, the IEs of a few selected molecules are discussed in the following in order to highlight behaviors and trends among the different zeolite frameworks and PPCPs. First the IEs of atenolol (ATL, blue), sulfamethoxazole (SMX, green) and triclosan (TCS, orange) in all 14 zeolite frameworks are shown in Figure . Roughly, the IEs for all three PPCPs follow the same trend of increasing with decreasing LPD up to a diameter of around 5.5 to 5.0 Å. This trend breaks down for frameworks with rather small pores since at this point the interaction energy decreases due to the energy penalty for the deformation that is imposed on the molecules by the narrow pores. In the cases where no insertion into the framework was possible, no IE is shown in the plot (example: ATL@FER).