The present work will focus on the interaction of 53 PPCPs (see Supporting Information, Table ) that are emerging contaminants of public interest with 14 all-silica zeolites that are known to be synthetically accessible in all-silica or at least high-silica form. The computationally inexpensive, forcefield based approach, validated against dispersion-corrected DFT (DFT-D) calculations for selected PPCPs, allows for the investigation of a large number of systems at relatively low computational cost. This approach will be applied to screen the interactions of numerous PPCPs covering a large amount of chemical space with zeolites having different pore sizes and topologies. Additionally, the adsorption from aqueous solution will be modelled by Free Energy Perturbation simulations. From the results obtained, recommendations for the best suited adsorbent for each PPCP of interest can be made and desirable properties of broadband adsorbents can be deduced. These findings lay the basis for future experimental studies, as they allow a judicious choice of zeolite adsorbent for the adsorption of a contaminant of interest. Moreover, they may aid the targeted synthesis of new zeolites designed for PPCP removal or the development of zeolite-based composite materials for actual application.