Volatile
organic solvents derived from fossil resources are typically
used in extraction processes, but this usually involves high energy
consumption for solvent recovery and negative environmental impacts
due to solvents’ hazardous, volatile, and flammable nature.
This study presents a systematic approach to solvent screening, using
molecular and process simulation techniques, data analysis, and classification
methods applying technoeconomic, environmental, and safety criteria.
This methodology is demonstrated for lipid extraction from wet algae
biomass in biofuel production. First, relevant thermodynamic equilibrium
data are predicted with the Conductor-like screening model for real
solvents (COSMO-RS) method. The resulting solvents are clustered according
to their partition coefficient and selectivity toward the target solute
and then screened further, considering their physicochemical properties
and health, safety, and environmental (HSE) performance. Finally,
the lipid extraction process is simulated in Aspen Plus using all
screened solvents to obtain technical, economic, and environmental
performance data. Out of 88 initial candidates, cyclohexane, limonene,
and ethyl tert-butyl ether are identified as potential
alternatives to the benchmark solvent, hexane. While these solvents
tend to be more expensive and their recovery is more energy-intensive
(higher boiling points) compared to hexane, they have a higher selectivity
toward lipids, thus reducing the solvent intensity of the process,
and are less volatile and nonhazardous according to the HSE classification.
This methodology can be applied to other extraction process applications
or implemented at early stages in the process design to evaluate technoeconomic,
environmental, and safety trade-offs when considering and selecting
more sustainable alternatives to fossil-derived solvents.