The present study fills this gap by investigating the mechanisms and key functional groups that drive the interaction and trapping of POPs and polar organic pollutants in SOM at a coarse-grained level of theory. Hexachlorobenzene (HCB) and Sulfanilamide (SAA) were selected as representatives of POPs and polar organic pollutants, respectively. Their interactions with SOM model systems were analyzed, the latter being represented by HSs from different samples provided by the IHSS. Molecular dynamics (MD) simulations were employed to examine the mobility of pollutants in the SOM systems and their interaction with SOM functional groups. Furthermore, the diffusion and trapping of pollutant molecules within the SOM matrix were explored, providing insights into the underlying processes that govern their behavior in soil environments.