The supporting information document contains a table of the PPCPs considered in this study with their respective abbreviation, PubChem CID, CAS number, drug class and environmental impact. The optimization of the zeolite structures is documented in more detail and a table comparing the experimental and optimized structures. The validation of the forcefield parameters against DFT interaction energies and the validation of the λ path and the length of the FEP simulations per λ step are presented in more detail. A table of interaction energies of the low energy configurations for each PPCP-zeolite combination where insertion was successful is provided as well as a table listing the Free Energies of Adsorption and Hydration separately. Lastly the adapted source code for the compute_fep.cpp file to carry out the FEP simulations is documented alongside with example inputs for the insertion and simulated annealing and the FEP simulations.