Simplifying the Assessment of Aromatic Chemicals


Some advances in science and technology can help us do things quicker and smarter. We can save time and money, two precious commodities, by using our brains, computer programs and effective ways of looking at data. Let’s examine two examples, one using a simplified molecular-input line-entry system (SMILES) notation as an entry to predicting chemical properties using computer programs, and the other using a new decision tree approach to establish the safety or aroma chemicals.

The key assumption in using computer models is in the validity of structure-activity relationships (SAR). We can compare a molecule that we don’t know about to a similar one with extensive data. We can also identify a structural group we know is otherwise present in a problem molecule. We know how to design for biodegradation, for example, by having oxygen or an ester linkage built into the structure. Any relationship between a known molecule and an unknown one can provide valuable guidance.

Readily Available Tools

A tool exists which allows users to predict many critical properties of a molecule that has never been made, and it is free from the U.S. Environmental Protection Agency (EPA). Going back 20 years, computer programs have been available to calculate various properties of molecules, and the EPA has developed separate modules on areas, such as ecological toxicity and dermal permeability. All these programs have been conveniently merged into the EPI (Estimated Programs Interface) Suite.

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