Tools & Metrics

Over 50 years of successful applications of Hansen Solubility Parameters (HSP) are captured in one package. HSPiP is an eBook, Software, a collection of Datasets and Working Examples all in one package. There are now HSP and other data on 10,000 chemicals in the current edition. The software doesn’t just calculate and visualise HSP in 3D, it has a solvent optimizer (up to 8 solvents, plus graphing of solvent mixture changes depending on Relative Evaporation Rates, Activity Coefficients and temperature), a polymer calculator, a DIY HSP calculator, a powerful Diffusion modeller.

The toolkit “Innovative Approaches for the Sound Management of Chemicals and Chemical Waste” (IAMC), developed in a framework of the UNIDO project*, aims to facilitate the implementation of innovations in the production and application of chemicals in order to reduce the consumption of chemicals, energy and water while improving the sound management of chemicals and reducing risks related to chemical accidents.  

Produced by the medicinal chemistry focus team of the ACS GCI Pharmaceutical Roundtable, this quick tips guide covers purification, solvent selection, reagents, energy, and resources to make medicinal chemistry more sustainable.

Approach to address the pressing need for efficient and transparent evaluation techniques to assess extraction processes’ sustainability. In response to society's growing demand for natural products and the consequent surge in biomass exploration, a critical imperative arises to ensure that these processes are genuinely environmentally friendly. Extracting natural compounds has traditionally been regarded as a benign activity rooted in ancient practices. However, contemporary extraction methods can also significantly harm the environment if not carefully managed.

Pharos provides resources to assess human and environmental health hazards of chemicals and building materials, and tools to collaborate to find safer alternatives. Products listed in the Pharos database are evaluated based on a range of criteria, including their potential impacts on human health (e.g., toxicity, emissions), environmental impact (e.g., resource depletion, energy use), and overall sustainability performance. The Pharos Project promotes transparency by providing clear and accessible information about the materials listed in its database.

Decreasing the overall quantity of materials used to manufacture a final product is a significant challenge for pharmaceutical companies. Because of the large amount of solvent used in typical manufacturing processes, decreasing materials used saves companies money (less purchased and less energy used in workup and isolation). The Process Mass Intensity (PMI) metric was developed as a way to benchmark and quantify improvements towards greener manufacturing processes.

The PMI-LCA Tool is a high-level estimator of Process Mass Intensity (PMI) and environmental life cycle information that can be customized to fit a wide variety of linear and convergent processes for synthesis of small molecule active pharmaceutical ingredients (APIs). An ecoinvent dataset is utilized as the source of the life cycle impact assessment (LCIA) data.

PMI-LCA Tool Quick-Start Guide

The Process Mass Intensity (PMI) Prediction Calculator was created by the ACS GCI Pharmaceutical Roundtable member companies, with leadership from Bristol-Myers Squibb, to predict a range of probable process efficiencies of proposed synthetic routes at various phases of drug development. The tool uses historical PMI data from multiple pharmaceutical companies and predictive analytics (Monte Carlo simulations) to estimate the probable PMI ranges.

The rapid communication explores how to collect mass balance data (reagent amounts, products, waste) to generate metrics to evaluate material circularity and efficiency for chemical transformations. It explores the relationships between three simple metrics (process mass intensity, e-factor, and recycled content) to explore transformations holistically. There is a short case study exploring how these are applied to evaluate and compare different processes.