the future of green and sustainable design –where’s the data? · acs green chemistry...

ACS Green Chemistry Institute®American Chemical Society

The future of green and sustainable design – where’s

the data?

April 30, 2019

David J. C. Constable, Ph.D.

Science Director, ACS Green Chemistry Institute®


Outline

The chemist’s dilemma

Feedstocks, building blocks, pathways

AI, Machine Learning, PredictionThose machines have a lot to learn

Design and systemsDesign from a systems thinking point of view

ACS Green Chemistry Institute®


Engaging you to reimagine chemistry and engineering

for a sustainable future.

American Chemical Society

We believe sustainable and green

chemistry innovation holds the key to

solving most environmental and human

health issues facing our world today.

• Advancing Science

• Advocating for Education

• Accelerating Industry


Why Reimagine Chemistry?

The chemistry enterprise as currently

operated is completely unsustainable



Petrochemical Feedstocks



Bio-based and Renewable Feedstocks



Chemical Space Available for Innovation

1060



Number of Molecules on US EPA’s Radar as of February, 2019

40,655** “key result of the update is that less than half of the total number of chemicals on the current TSCA Inventory (47 percent or 40,655 of the 86,228 chemicals) are currently in commerce.”



Thinking About Design

“Design is a signal of

intention”“Cradle to Cradle”

William McDonough

2002


Design Principles


Core Competencies

• Graduates will be able to design and/or select chemicals

that improve product and sustainability performance

from a life cycle and systems perspective.

• Graduates will understand that chemicals and materials

are prepared through transformations of raw materials

via synthetic pathways and be able to design and/or

select chemical syntheses that are highly efficient, take

advantage of alternative feedstocks, and generate the

least amount of waste.

• Graduates will understand how chemicals can be

used/integrated into products to achieve the best benefit

to customers while minimizing life cycle sustainability

impacts


The System of Systems is Broad and Complex



MACHINE AND DEEP LEARNING, AI, AUTOMATION


Machine Learning isProgressing

Predictor

Training set

Output variable

Learning algorithm

Descriptors

Test set DescriptorsOutput

prediction

Training

Prediction


UL REACHAcross™

Luechtefeld, T., Rowlands, C., Hartung, T., Big-data and

machine learning to revamp computational toxicology

and its use in risk Assessment, Toxicol. Res., 2018, 7,

732

9801 unique substances, 3609 unique study

descriptions and 816,048 study documents


US EPA CompTox

875 Thousand Chemicals


U.S. EPA CompTox

1-butanol butanoic acid 4-acetamidobutanal


ViridisChem

>90M chemicals,

2.4B properties


ViridisChem


US EPA CompTox:Glucaric acid


ViridisChem – Glucaric Acid


Nature Communications volume8, 15733 (2017)doi:10.1038/ncomms15733

ACS Cent. Sci. 3, 12, 1337-1344

Deep Learning Coupled with Automated Synthesis

https://pubs.acs.org/action/showCitFormats?doi=10.1021/acscentsci.7b00492


Conclusions

• The world of toxicity prediction is based on existing data on petrochemically derived molecules

• The problem of data quality, curation, coverage, etc., remains no matter what prediction method is used

• Accurate in-silico toxicity prediction should be seen as an essential enabling technology for the implementation of green and sustainable chemistry

• There is a need for researchers who understand the fundamentals and are working at the intersection of chemistry, toxicology and computational (chemistry, mechanistic toxicology, prediction) methods.

• AI approaches are a computationally intensive undertaking so the computing infrastructure needs to be shifted to the cloud and costs reduced.



Questions?

David J. C. Constable

[email protected]

What’s Your Green Chemistry? TM

We want to hear your story. Contact [email protected]

mailto:[email protected]

the future of green and sustainable design –where’s the data? · acs green chemistry...

Documents