Cheminformatics Project Briefing
Through September 2021 the Cheminformatics team will work to lay the groundwork for the development of a database tool that will allow frontline officers for border security and trade controls as well as chemical industry employees to easily assess if a given chemical falls within the scope of a national or international control list of chemical warfare agents and precursors.
The objective is to develop a prototype of a future tool that could allow frontline officers to query a comprehensive database of chemicals of proliferation concern by several methods, e.g., by entering various chemical names, registry numbers, and easily input molecular structures.
This project is funded and supported by Global Affairs Canada.
Nature of the Problem
There are several international frameworks to control chemicals warfare agents/ precursors, including the Chemical Weapons Convention (CWC), Australia Group (AG), and the Wassenaar Arrangement (WA), which contain lists of chemicals that can be employed as chemical warfare agents and/or precursors for their synthesis.
However, working with lists of chemical poses some challenges for frontline officers, specifically:
- Families of chemicals are not easy to interpret, especially for non-chemists, and families may cover multiple chemical names, CAS numbers, or other identifiers.
- Synonyms and chemical variants, such as salts, tautomers, sterioisomers, and isotopically labeled variants, complicate the issue of checking control lists through names and CAS Registry Numbers.
- If a frontline officer is presented with a chemical name or CAS number that is different from what is on one of the control lists, it is difficult to determine whether it fits into the scope of the control list.
Ultimately, having frontline officers rely only on families of chemicals, a chemical name, or a CAS registry number is not sufficient to conclude if a chemical is not on a list of controlled chemicals, or one of its variants, including salts, tautomers, stereoisomers, and isotopically labeled variants.
Cheminformatics as a Possible Solution
The project team is developing a cheminformatics prototype using ChemAxon’s Instant JChem software in which a user could check a chemical against a database of controlled chemicals to determine if it is, in fact, on a control list.
General Tool Functionality:
- Step 1: Operator inputs a CAS number, chemical name, structural identifier, or structure
- Step 2: System converts the input into a structure to establish the equivalence of chemical variants
- Step 3: System checks the query chemical against a structural database of controlled chemicals against that are part of select export control lists
- Step 4: System verifies if the chemical is included on a control list
Limits to the Tool
Problematic Names & CAS Numbers
- It is not always possible to convert a name or CAS number of certain chemicals (e.g., for isotopically labeled variants of the chemicals) into a structure. It is possible to circumvent this problem if operator knows the chemical’s structural identifier.
- Newly added chemicals (i.e., novichoks) will not be matched by their name or CAS number, so the operator would need to input the structural identifier or a computer-generated name.
Next Steps for the Project
If the Stimson Center and American University secure funding to shepherd the Cheminformatics project into a Phase II, they will seek to identify a commercial partner to continue to build out the tool into a web-based, advanced Cheminformatics prototype tool to address government and industry needs. In addition, the project team will aim to identify a stakeholder to field test the tool to determine applicability for frontline officers.