The undesirable influence of organic impurities in toluene feedstock has been investigated on purity of synthesized Toluene diisocyanate and density of rigid polyurethane foam. Xylene, Ethyl cyclopentane, and Methyl benzothiophene were considered to represent three classes of impurities, including aromatics, non-aromatics, and sulfurcompounds, respectively. Statistical design of experiment using response surface methodology was applied for the quantification of the data acquired in pilot scale using impure Toluene model. Results showed that the concentration of 2-Nitro-4-isocyanatotoluene impurity in toluene diisocyanate and density of foam increased by 470% and 42%, respectively, for the examined rate of toluene impurity. Moreover, SEM graphs revealed that cell size and number of closedcells decreased by ~55%, producing more open cells. Ethyl cyclopentane had the most effect (74.4%) on density among the variables investigated. Subsequently, an activated carbon-based adsorptive process was implemented in laboratory batch mode at 20±1 °C to achieve an appropriate level of impurity in industrial-grade toluene. The simultaneous-competitive adsorption of three classes of described impurities was carried out and the highest adsorption capacity of 7.3, 47.4, and 161.5mg/g was achieved for aromatics, non-aromatics, and sulfur compounds, respectively. The Langmuir isotherm model exhibits satisfactory equilibrium data for non-aromatics and sulfur compounds and for aromatics the Freundlich was the best one.