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DCHAS members are likely to be familiar with the challenge presented by the various ambiguous synonyms and other chemical identifiers found in the chemical world. The IUPAC chemical information community started to develop a method of addressing this challenge in 2005 with the introduction of International Chemical Identifier (INCHI) (see https://en.wikipedia.org/wiki/International_Chemical_Identifier for more information this effort). The goal of this work is to provide a physically-based unique identifier for a molecule to unambiguously describe their constituents and structure.

After several years of discussion between the chemical information and the environmental health and safety communities, catalyzed by several ACS-based projects, an opportunity for extending the INCHI concept to address mixtures of chemicals (MINCHI) was identified. The work group pursuing this work has produced an EARLY prototype of a web application that can generate a MINCHI based on an algorithm with specific data inputs to describe the mixture of chemicals. This algorithm is implemented at
http://molmatinf.com/minchidemo/

You can use this page to specify the constituents of the mixture and ask it to generate a MINCHI for you. For example, a 1.0M t-Butyllithium in Pentane solution generates a MINCHI of
MInChI=0.00.1S/C4H9.Li/c1-4(2)3;/h1-3H3;/q-1;+1&C5H12/c1-3-5-4-2/h3-5H2,1-2H3/n{1&2}/g{17mr-1&}

The goal of this work is to provide the chemistry community a method for uniquely describing a specific chemical mixture. At this point, the project team is very interested in hearing feedback from potential users, including the EHS community, about how this identifier might be used, so that they can continue to improve it for general use. For the project, the group is especially in need of specific examples of mixtures of interest, and also use cases describing how the information would be used if available.

So if you can take a few minutes to visit the link above and share any comments you have on this system with Leah McEwen , it would be greatly appreciated. The web site above is an early draft and will continue to evolve in situ. Please send examples - none are too trivial or too small.

Let me know if you have any questions about this.

- Ralph

Ralph Stuart, CIH, CCHO
membership**At_Symbol_Here**dchas.org

Membership chair
American Chemical Society
Division of Chemical Health and Safety

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