Bridging data gaps in environmental assessments: Modeling impacts of fine and basic chemical production

摘要: The chemical industry is increasing its efforts to reduce the environmental burdens of production. One focus implement energy-efficient processes and green technologies early in process design maximize efficiency costs. However, as data on many products are scarce, sustainability studies hampered by lack information production processes, chemicals often neglected or only crudely estimated. Models that estimate can be vital tools aid efforts. In addition, they useful for assessment without access data, i.e. supply-chain management using materials. Using mass energy flow petrochemical 338 chemicals, we developed models key parameters directly from molecular structure. sources were mostly provided industrial partners, extended ecoinvent database. predicted Cumulative Energy Demand (CED), Global Warming Potential (GWP), Eco-indicator 99 score, a Life Cycle Assessment (LCA) method, electricity heat use over cycle. Model outputs include measure prediction uncertainty. median relative errors between 10% 30%, within acceptable ranges estimations. modelled offer thorough insight into performance model estimates great service design, assessments planning stages where not available.