The pollutants SAA and HCB were studied separately and positioned within the different SOM systems. Each simulation included a sin-gle pollutant molecule, representing a low environmental concentration of the pollutant. To ensure sufficient sampling of the different interaction sites of the heterogeneous SOM structures, 20 simulations were conducted, in which the initial position of the pollutant was varied. These positions were further refined to ensure a minimum distance of 7.5 Å between the pollutant and HS molecules, thus preventing initial artificial trapping within a local minimum of the SOM matrix.