Quantitative approach to Green Chemistry made easier with DOZN 2.0 from MilliporeSigma

[ACSGCI]

Contributed by Samy Ponnusamy, Fellow & Global Manager, Green Chemistry, MilliporeSigma

The 12 principles of green chemistry provide a conceptual framework for green chemistry that is globally accepted, which was an important starting point.  As the practice of green chemistry evolves, MilliporeSigma is working to evolve how people can more tangibly interact with the 12 principles through a quantitative framework. While various approaches to quantifying greener processes and products have been proposed, there is no unifying set of metrics in place. After a review of the current state of green chemistry methods, MilliporeSigma developed DOZN™ and leveraged generally accepted industry practices.

DOZN™ scores products based on metrics for each principle and aggregates the principle scores to derive a final aggregate score. DOZN™ groups the 12 principles into like categories, allowing for a focus on overarching green chemistry categories of hazard, resource use, and energy efficiency to calculate greener scores from 0 – 100 scale (0 being the most desired). The system calculates scores based on manufacturing inputs, Globally Harmonized System (GHS) and Safety Data Sheet (SDS) information, which after the calculation provide a green score for each substance. DOZN™ is flexible enough to encompass the diverse portfolio of products ranging from chemistry to material science to biology. DOZN™ has also been verified and validated by a third party to ensure best practices are applied and a peer-reviewed paper has been published.

Using MilliporeSigma’s DOZN™2.0 platform, customers can now calculate green scores for their own processes and products. This free, web-based tool provides users with even more data so that they have more information to increase their sustainability.

Quantitative Green Chemistry Evaluator (DOZN^™2.0😞

The design objectives developed by MilliporeSigma scientists included the following:

1.      Allow for direct comparison between alternative chemicals considered for the same application, as well as direct comparison between alternative synthesis manufacturing processes considered for the same chemical product.
2.      Allow transparent comparison against each of the 12 principles and for each of the three major stewardship categories: resource efficiency, human health and environmental hazard, and energy use.
3.      Allow customers to score their own products/processes.
4.      Provide sufficient flexibility to apply to the diverse product portfolio.
5.      Be inexpensive to implement by utilizing readily available data.
6.      Be based on generally accepted industry practices, when available.
7.      Be easy to communicate the method and results to customers.

Considering these guiding elements, MilliporeSigma investigated and designed an approach to evaluate and score chemical products and processes on each of the 12 principles.

Categories: DOZN^™ 2.0 groups the 12 principles into like categories, allowing for a focus on overarching green chemistry categories of hazard, resource use and energy efficiency.

• Improved resource use
• Increased energy efficiency
• Reduced human and environmental hazards

These category groupings and scores are shown in Table 1 for 1-Aminobenzotriazole (original and re-engineered):

DOZN^™2.0 Scores for 1-Aminobenzotriazole

Category and Related Principles	Original 1-Aminobenzotriazole Process	Re-engineered 1-Aminobenzotriazole Process
	Principle Score	Principle Score
Improved Resource Use
Principle 1: Prevention	2214	717
Principle 2: Atom Economy	752	251
Principle 7: Use of Renewable Feedstock	752	251
Principle 8: Reduce Derivatives	0.0	0.0
Principle 9: Catalysis	0.5	1.0
Principle 11: Real-Time Analysis for Pollution Prevention	1.0	1.0
Increased Energy Efficiency
Principle 6: Design for Energy Efficiency	2953	1688
Reduced Human and Environmental Hazards
Principle 3: Less Hazardous Chemical Synthesis	1590	1025
Principle 4: Designing Safer Chemicals	7.1	9.1
Principle 5: Safer Solvents and Auxiliaries	2622	783
Principle 10: Design for Degradation	2.3	2.8
Principle 12: Inherently Safer Chemistry for Accident Prevention	1138	322
Aggregate Score*	93	46

*Aggregate Score is calculated by averaging each category scores and summing three category scores to get the single score. Then this will be further normalized (divided by 50) to get an aggregate score from 0  to 100 scales (0 being the most desired).

DOZN^™2.0 moves the quantitative approach to green chemistry forward through accessibility with an aim to continue to the discussion with stakeholders about improvements to the methodology. DOZN™ 2.0 provides the advantage of providing metrics that are (1) inexpensive to implement with readily available data, (2) based on generally accepted industry practices when available and (3) easy to communicate the method and results to customers. Sustainability programs that implement the proposed approach should anticipate the following benefits:

• Measurement: Ability to use on-hand data sources or establish straightforward data collection programs.
• Calculations: Ability to utilize well-defined metrics to calculate the benefits of the 12 principles of green chemistry.
• Communication: Ability to transparently communicate greener alternatives to customers.
• Data privacy: Users can evaluate their processes and products in a secure manner.
• Enables customers to choose more environmentally friendly approaches for their research/manufacturing projects to promote their overall sustainability.

For more information: http://www.sigmaaldrich.com/dozn