Data and Computational Sciences Role in Green Chemistry

John C. Warner, President and CTO, The Warner Babcock Institute for Green Chemistry

John C. Warner, President and CTO, The Warner Babcock Institute for Green Chemistry

If you open a newspaper, listen to the radio, browse the internet, you can’t help hearing news that some material or ingredient in something we buy and use every day is somehow toxic and dangerous to our health or the environment. Red dyes that cause cancer, plasticizers that cause birth defects, monomers in polymers that are endocrine disruptors… the seemingly endless litany of “the new bad thing” has us paranoid and scared that we are placing ourselves and our loved ones at risk. Or else we’re getting irritated and angry believing it all to be a bunch of attention seeking hype. More likely we are just simply confused, and don’t know what to believe.

"The fields of toxicology and environmental health sciences must be linked to design chemistry"

Why in the world would anyone want to invent, make or sell something that is hazardous? Is this an epic battle of good and evil? Are nefarious people and companies knowingly pushing toxics simply for profits? While there are likely some exceptions, I have to believe most do not want to be responsible for creating or distributing something dangerous.

It’s all in the chemistry: that class in high school! If you were lucky, you had a wonderful teacher that amazed you with the intricate on-goings in the molecular world. If you were unlucky, you were presented with dozens of meaningless, irrelevant and incomprehensible math equations and definitions. But chemistry is where it all begins. Every product we buy, everything we use, was invented by a chemist. Someone who went to school several years to learn how to predictably control atoms in molecules to disassemble and reassemble to construct our medicines, clothing, computers, cars and containers of food. Chemistry is broken down into smaller parts when you learn it. Analytical Chemistry, Physical Chemistry. Organic Chemistry, Quantum Chemistry, Inorganic Chemistry. Each of these classes has their own textbooks, professional societies, and conferences where practitioners share ideas and research in their specific area.

Curiously, if you log on to the website of any chemistry department at almost any university, what you are unlikely to find are any classes in “how to make things that are nontoxic and environmentally benign”. This should shock you. People who make all the things we buy and use every day, do not have training in what makes molecules and materials hazardous. It is important to not go down the “epic battle of good and evil” path. The people in chemistry throughout history are and haveW been brilliant, wonderful, caring people who truly want the world to be safe. But rather than focus on what makes molecules and materials dangerous, they have historically focused on how to limit the exposure of the dangerous things. They developed technologies to contain, control and limit the amount of bad stuff that would “get out” of the reactors and products. They denied themselves the belief that they could make safer materials, and accepted the belief that chemistry simply has to be dangerous. Sadly, if you start by thinking something can’t be done, you have a good chance of proving yourself correct.

There are fields called toxicology and environmental health sciences. For decades there have been people learning what makes molecules and materials hazardous. There are textbooks, professional societies, and conference where practitioners share ideas and research. The problem is that this toxicology community and the community of chemists inventing and making things rarely interact. Because chemists do not have fundamental training in toxicology or environmental health sciences, they don’t really speak the same language. It is the overlap of these two sciences that define the field of Green Chemistry that bridges the gap between hazard and design. Organizations like and others are dedicated to help create the next generation K-12 and university curricula that changes the relationship between chemistry, hazard and design. The opportunity is immense. Years of toxicological and environmental health information is stored in various places for countless materials. Regulatory agencies in the US and abroad have required some level of information gathering and storage for years. Every day, this vast body of knowledge increases. But as of now, this information is generally inaccessible by the design chemists.

The people making the red dyes, the plasticizer and the polymers need to have access to amass knowledge in a way that can help them invent the next generation materials safer. There are examples of organizations tabulating information for consumers or NGOs to help assess the safety of products. The US EPA and other government agencies around the world have created some databases and tools. But this body of knowledge has not been structured in a way that can help a chemist, someone making new molecules. The fields of toxicology and environmental health sciences must be linked to design chemistry. The challenge is to design a mechanism to access, create and make available this information appropriately and successfully.

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