Caffeine with its psychoactive properties is not only a common ingredient of numerous beverages but also used in the production of pharmaceuticals and personal care products. Caffeine is uncontrollably discharged into sewage systems and wastewater treatment facilities but bypasses the treatment operations due to its high solubility (21.7 g/L) and persistence. As such, caffeine is easily transported into freshwater systems as verified by its widespread occurrence in water, soil, and groundwater. Effective methods for the elimination of caffeine from water have been reported, these include adsorption as well as advanced biological and oxidation processes (AOPs).

AOPs are particularly effective due to their potential for mineralizing all kinds of refractory/non-biodegradable organic contaminants in a relatively short time. The degradability of caffeine by AOPs is being investigated in order to understand the reaction kinetics and to propose reaction mechanisms that rationalize the experimental results. In this study computational tools are used to investigate the mechanisms of degradation of caffeine and their toxicities to the aquatic organisms.

This project is in collaboration with Prof. Nilsun Ince (Institute of Environmental Sciences, BU) and Assoc.Prof. Hande Toffoli (Physics Dept, METU)