ChemPager

ChemPager predicts cumulative process mass intensity (PMI) for chemical synthesis routes to assess and compare environmental impact and support selection of more sustainable synthetic pathways.

Key Features:

• PMI prediction: Predicts cumulative PMI of synthetic routes regardless of their stage of development.
• Route analysis and comparison: Analyzes and compares synthetic chemical routes to identify lower-PMI alternatives.
• PMI Predictor (ACS collaboration): Implements a PMI Predictor developed in collaboration with the ACS Green Chemistry Institute Pharmaceutical Roundtable.
• Benchmarking: Evaluates routes against a benchmark set of large-scale reactions to contextualize PMI values.
• Non-experimental evaluation: Provides PMI estimates and insights for potential improvements without requiring experimental data.

Scientific Applications:

• Sustainability assessment in pharmaceutical chemistry: Assess and compare environmental impact of synthetic routes in pharmaceutical chemistry using PMI.
• Industrial process evaluation: Screen and prioritize industrial chemical synthesis routes for lower PMI and improved resource efficiency.
• Route selection and optimization: Inform selection among alternative synthetic pathways to identify opportunities for waste reduction and efficiency gains.
• Early-stage decision support: Evaluate synthetic routes at any development stage to support early-stage process design and green chemistry initiatives.

Methodology:

Uses a PMI Predictor developed with the ACS Green Chemistry Institute Pharmaceutical Roundtable and compares routes to a benchmark set of large-scale reactions to estimate cumulative PMI without experimental data.