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Understanding molecular interactions between organic compounds and carbon-based nanomaterials is crucial to the interpretation of phase transfer processes, both in technical applications and within the environment. There is, however, little information available on the interactions between organic compounds and C60fullerenes, in particular regarding the effects of functionalization. Experimental sorption isotherms and molecular modelling have therefore been used to systematically investigate how these interactions are affected by functionalization of the sorbate (using one, two and four ring aromatics, with –OH or –NH2functional groups) and the sorbent (i.e., C60and C60-OH). Functionalization of the sorbent, as well as hydroxyl- and amino-functionalization of the sorbate, had a significant effect on sorption. The enhanced sorption of hydroxyl- and amino-functionalized sorbates by C60may be due to an increased contribution from π–π electron donor–acceptor interactions. Additional hydrogen bond interactions with C60-OH also appear to play an important role. Our results emphasize that the surface chemistry of C60is of critical importance to their interactions with organic compounds. The ageing of C60in technical applications, or in the environment, is therefore likely to significantly affect the molecular interactions, and hence sorption strength, for polar and non-polar organic compounds.