The Nonproliferation Compliance Cheminformatics Tool completes a second test

The Cheminformatics team collaborated with Canada Border Services Agency to perform a hybrid test of the Nonproliferation Compliance Cheminformatics Tool

Following a successful first field test in June 2022 of the Nonproliferation Compliance Cheminformatics Tool (NCCT) proof of concept, the Cheminformatics project team collaborated with Canada Border Services Agency (CBSA) to perform a hybrid test over two weeks in October-November, 2022.

The Nonproliferation Compliance Cheminformatics Tool

The NCCT is a proof of concept of a practical tool to aid frontline officers – border security, customs, law enforcement, defense, chemical industry – to quickly check available chemical identifying information (name, registry number, molecular structure) against national or international control lists of chemical warfare agents or precursors. Frontline officers typically have just seconds to determine whether a given substance is a concern or not – a task that can be complex and time-consuming even for trained chemists. Developed jointly by the Stimson Center, Prof. Stefano Costanzi’s research group at American University, and Dr. Koblentz of George Mason University, and funded by Global Affairs Canada, the proof of concept consists of a database of chemical structures implemented and run through a commercial, desktop-based cheminformatics software (ChemAxon’s Instant JChem).

Testing the Nonproliferation Compliance Cheminformatics Tool

The Cheminformatics project team tested the NCCT from October 24 to November 4, processing a list of 100 randomly selected chemicals provided by the CBSA from real export declarations. Five operators at American University and five operators at the Stimson center each entered all inputs into the tool, documented their steps, and timed themselves, following a procedural flowchart to ensure consistent user conditions as much as possible. To keep the test close to real life conditions, the operators had varying levels of chemistry expertise and over half had only high-school level chemistry.

This was the second test of the NCCT, after a March 2022 field test performed by Defense Research and Development Canada’s Center for Science and Security who arranged for the tool to be tested in a chemical incident scenario during a capability field exercise.

Using the Tests to Fine-tune NCCT 1.0 & Develop NCCT 2.0

The feedback and lessons learned from these two tests provided valuable information to refine the current proof of concept, for example by adding concentration thresholds of concern for certain chemicals that otherwise would not be controlled, allowing for the use of multiple character types, and enabling batch import to facilitate data entry.  The test also helped refine user requirements for a future 2.0 web-based version of the tool to be deployed in actual customs operations. These requirements included the need for an input system that can distinguish relevant chemical identifying information with a high degree of accuracy and reliability from a range of other shipment information included on customs declarations. The tool must also have a robust engine for converting a wide variety of chemical names and other identifying information into molecular structures.

Outreach

The project team has also gathered feedback and gauged interest in the tool by conducting outreach through workshops, demonstrations, webinars and other presentations to: 

  • United Nations Office of Drugs and Crime (UNODC) Container Control Programme  
  • Pacific Northwest National Laboratory 
  • Organisation for the Prohibition of Chemical Weapons (OPCW)
  • Global Partnership Against Weapons of Mass Destruction Chemical Security Working Group
  • Virtual Conference on Chemistry and Its Applications International Union of Pure and Applied Chemistry 
  • Australian Ministry of Defence  
  • OPCW event marking the 25th anniversary of the Chemical Weapons Convention
  • Chemical Weapons Demilitarisation (CWD) conference  
  • CWC Conference of States Parties  
  • U.S. Department of Homeland Security 
  • INTERPOL Global Congress on Chemical Security and Emerging Threats

Publications 

The research required to build the tool led to the publication of several academic articles and reports:

  • “Expanding the Australia Group’s chemical weapons precursors control list with a family-based approach” Pure and Applied Chemistry, 2023. https://doi.org/10.1515/pac-2022-1113 
  • A project note: The Nonproliferation Compliance Cheminformatics Tool (NCCT) Moves to Field Testing, July 2022
  • “Supporting the Fight against the Proliferation of Chemical Weapons through Cheminformatics,” Pure and Applied Chemistry, vol. , no. , 2022. https://doi.org/10.1515/pac-2021-1107   
  • A short note on the project in a piece on Stimson new technology projects in the Global Partnership Newsletter, December 2021.
  • Related publications from the project team:
    • “Leveraging Cheminformatics to Bolster the Control of Chemical Warfare Agents and their Precursors,” Strategic Trade Review, 6, 9 (Winter/Spring 2020), pp. 69-92.
    • “Lists of Chemical Warfare Agents and Precursors from International Nonproliferation Frameworks: Structural Annotation and Chemical Fingerprint Analysis,” Journal of Chemical Information and Modelling, 60, 10 (2020): 4804-4816.

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Christina McAllister • Annie Trentham
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