Dissolved acrylonitrile can be separated from water by adsorption onto a polymeric sorbent in a fixed bed. Switching the liquid phase from water in the adsorption step to another solvent in the desorption step can enhance the desorption of acrylonitrile from the sorbent. The selection of this solvent is the aim of this study. As a first step, computer aided molecular design was used to confine the experimental search domain. In this search the functional groups acetyl, alcohol, and amine appeared as parts of the potential solvents. As a second step, five organic solvents containing these functional groups were chosen. As a last step, the selected solvents were tested by performing adsorption experiments. Acetone was finally selected as desorption solvent for the adsorption-desorption process. This study demonstrates that by combining computer aided molecular design with experimental work, a wide range of solvents can be efficiently screened in a short time.