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

Using mass and energy flow data on the petrochemical production of 338 chemicals, we developed models that can estimate key production parameters directly from the molecular structure. The data sources were mostly production data provided by industrial partners, extended by data from the ecoinvent database. The predicted parameters were the Cumulative Energy Demand (CED), the Global Warming Potential (GWP), the Eco-indicator 99 score, a Life Cycle Assessment (LCA) method, and the electricity and heat use over the production cycle…The modelled parameters offer a thorough insight into the environmental performance of a production process and the model estimates can be of great service in process design, supply-chain management and environmental assessments of chemical products in the early planning and design stages where production data are not available.

DOI: http://dx.doi.org/10.1039/b905558d

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