This paper provides a review of theavailable literature on computational schemes for rational solventdesign, with a focus on solvent extraction and crystallization (thetwo most common unit operations) in pharmaceutical industry. The computer-aideddesign of solvents is important as a cost-effective tool, especiallywith the regular development of new pharmaceutical molecules. Also,there is a need to minimize the amount and the number of solventsused with regard to environmental, health, and toxicological concerns.This review covers the properties of interest and the predictive methodsfor estimation of these properties in solvent design including thegroup contribution based methods, quantitative structure propertyprediction methods and molecular modeling methods. In addition, thevarious optimization approaches for rational solvent design such asouter approximation, branch and bound, simulated annealing, and geneticalgorithm are also discussed. [ABSTRACT FROM AUTHOR]