Lignocellulosic biomass is a promising renewable feedstock for the sustainable manufacturing of biofuels and bioproducts. Triacetic acid lactone (TAL) is a bioproduct of particular interest as a platform chemical to produce commercially significant chemicals such as sorbic acid. In this study, BioSTEAM, an open-source platform, was leveraged to design, simulate, and evaluate under uncertainty (via techno-economic analysis—TEA—and life cycle assessment—LCA) biorefineries producing sorbic acid by catalytically upgrading TAL formed by fermentation of sugars (glucose and xylose from pretreatment and saccharification of lignocellulosic biomass). To predict the solubility of TAL in water at a range of temperatures, a new model was developed and calibrated with experimental measurements (R2=0.98). For the modeled biorefineries, a separation process was designed to leverage the high temperature-sensitivity of TAL solubility, enabling efficient and low-cost TAL recovery by precipitation. TAL was then catalytically upgraded to sorbic acid through a series of reactions modeled based on experimentally achieved conversions and selectivities. At the current state of the technology, the biorefinery can produce sorbic acid (&gt;99.5 wt% purity) at a minimum product selling price (MPSP) of $4.75 kg-1 (baseline) with a range of $4.31−5.26 kg-1 [5th–95th percentiles] estimated through TEA, which is competitive with the market price of conventionally produced sorbic acid (approximately $7.08−7.35 kg-1). Life cycle environmental impacts—specifically, 100-year global warming potential (GWP100 in kg CO2-eq kg-1) and fossil energy consumption (FEC in MJ kg-1)—will be estimated through LCA and compared with conventional benchmarks. Key technological parameters will be identified through sensitivity analyses for potential near-term improvements to maximize financial viability and environmental benefits. Alternative configurations for fermentation (possible titer, yield, and productivity combinations) and feedstocks (first/second generation feedstocks across price and sugar/carbohydrate content) will be evaluated to map the sustainability of the biorefinery across the selected design and technology space under uncertainty. Overall, this research highlights the ability of agile TEA-LCA to screen promising biorefinery designs, navigate sustainability tradeoffs, prioritize research needs, and establish a roadmap for the continued development of bioproducts and biofuels.

Sustainable production of sorbic acid via separation and catalytic upgrading of triacetic acid lactone from broths produced by fermentation of lignocellulosic biomass

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