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Although deep eutectic solvents (DESs) have attracted significant interest in various separation processes, rational methods guiding task-specific DES selection are still scarce. In this work, a systematic method for screening DESs as sustainable separation solvents is proposed and exemplified by the CO 2 capture application. To achieve a large screening space, experimentally reported DESs are collected exhaustively from literature; for the most studied choline chloride (ChCl) based DESs a correlation between their freezing point depression and COSMO-RS molecular descriptors of their hydrogen bond donors (HBDs) is established, which is applied to search a huge number of novel combinations of ChCl and HBD candidates for potential DESs. From the extended database combining experimental and potential DESs, promising CO 2 absorbents are screened by integrating (a) the freezing point constraint according to the operating requirement, (b) the estimation of environment, health, and safety (EHS) impacts using quantitative structure-activity relationships methods, and (c) the prediction of thermodynamic properties by COSMO-RS. The practical solvent performance of the top DES candidates is finally studied by experiments, identifying ChCl: ethylenecyanohydrin (at mole ratios of 1:2 and 1:3) as very attractive CO 2 absorbents.