C60 is a nanomaterial produced from the pyrolysis of hydrocarbons that must be extracted and purified to acquire the specified properties. Earlier research reported purification because the environmental hotspot of the C60 manufacturing course of. Nevertheless, no examine has evaluated present C60 purification strategies and proposed alternate options based mostly on environmental, price, and chemical hazards. Right here we used life cycle evaluation (LCA) and evaluated the commonest present C60 purification strategies (chromatography-crystallization, crystallization, & complexation) and recognized selective complexation with 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) because the greenest present C60 purification method that has much less environmental (70% from chromatography-crystallization & 50% from crystallization), price (70% from chromatography-crystallization & 80% from crystallization), and chemical (30% from chromatography-crystallization & crystallization) hazards. The solvent (1,2,4-trymethylbenzene (TMB)) was recognized because the environmental hotspot contributing to greater than 95% of the cumulative power demand (CED) of the complexation course of. We employed inexperienced chemistry rules and an iterative method to evaluate the efficiency of potential replacements (linseed oil, olive oil, toluene, & xylene) for TMB. Though we evaluated solvents which can be anticipated to be greener than petroleum-based solvents, we decided toluene because the greenest various. In comparison with the baseline complexation methodology, utilizing toluene decreased the environmental affect by 59%, price by 85%, and chemical hazards by 42%. Figuring out toluene as the choice inexperienced solvent for C60 purification can scale back the carbon footprint of C60-containing merchandise used for numerous rising functions, similar to photo voltaic cells, hydrogen storage, biofuels, and so forth., which aligns with present decarbonization methods.