ChemPager: Now Expanded for Evev Greener Chemistry

Area of Science:

• Green Chemistry and Pharmaceutical Process Development

Background:

• ChemPager is a data analysis tool for synthetic route optimization.
• The ACS Green Chemistry Institute Pharmaceutical Roundtable developed the PMI Predictor web application.

Purpose of the Study:

• To integrate PMI Predictor functionality into ChemPager.
• To enable prediction of cumulative process mass intensity (PMI) for chemical routes.
• To aid in route improvement and decision-making without experimental data.

Main Methods:

• ChemPager was expanded to incorporate the PMI Predictor's capabilities.
• The tool compares new routes against a dataset of large-scale reactions.
• It predicts the cumulative PMI for various synthetic pathways.

Main Results:

• ChemPager can now predict PMI for chemical routes at any development stage.
• The prediction is based on comparison with large-scale executed reactions.
• This facilitates the assessment of green chemistry metrics.

Conclusions:

• The enhanced ChemPager tool provides a method for predicting PMI.
• It supports the optimization of synthetic routes and selection of alternatives.
• This advancement aids in green chemistry decision-making without experimental testing.