Retrosynthesis and proxy chemicals for life-cycle assessment

A method for generating an estimated life cycle inventory (LCI) for including in a life-cycle assessment (LCA), the method comprising:

• receiving a chemical structure input;
• obtaining retrosynthetic step data based on the chemical structure input;
• determining a chemical structure of a primary chemical in the retrosynthetic step data, the primary chemical being a chemical used as a starting material in a retrosynthetic step;
• and
• obtaining proxy chemical LCI data to include in the estimated LCI.

A computing system, comprising:

• a processor, and
• memory comprising instructions executable by the processor to:
• receive a chemical structure input;
• obtain retrosynthetic step data based on the chemical structure input;
• identify a chemical transformation in the retrosynthetic step data;
• retrieve life-cycle inventory (LCI) data associated with the chemical transformation;
• and
• include the LCI data in an estimated LCI for a life cycle assessment (LCA).