Cheminformatics

Assisting Frontline Officers to Identify Proliferation-Controlled Chemicals

Enhancing frontline officers’ chemical trade control compliance by increasing access to information to help identify chemicals of proliferation concern

In Nonproliferation Research

As recent international incidents amply demonstrate, chemical weapons remain an enduring and very real challenge to international peace and security. However, frontline officers for border security and trade controls, as well as chemical industry employees, struggle to identify whether a chemical can be utilized as a chemical warfare agent and precursor. This challenge stems from at least three sources: (1) lists of controlled chemicals identify chemicals of concern through names and registry numbers – however, the lists may not cover the specific chemical in question, given that chemicals have a multitude of synonymous names and different variants of the same chemical; (2) some lists of controlled chemicals do not identify individual chemicals only chemical families, which can make the lists difficult to interpret by non-chemists; and (3) lists of controlled chemicals are subject to change and must be kept current. This project is supported by and funded through Global Affairs Canada’s Weapons Threat Reduction Program.

DATA TOOL

Cheminformatics
This tool is composed of an up-to-date database of relevant lists of controlled chemicals to help address problems inherent to the way in which the identification of such chemicals is currently conducted  by converting any entered chemical name or registry number into a chemical structure, and automatically checking whether that structure matches any entry of the database.

Latest

Video
Stimson envisions a tool that automates complex chemical export control enforcement tasks to prevent chemical weapons proliferation
William Marshall • Christina McAllister
Commentary
Elimination of the world’s last declared chemical weapons stockpile still leaves plenty of work to do to prevent proliferation
Christina McAllister • Sneha Nair • William Marshall
Issue Brief
Analyzing how two different UN instruments can be used to manage hazardous chemicals for both international security and sustainable development
William Marshall • Christina McAllister • Gabriel Savagner...
Resource
A complete proof of concept for a low-cost and accessible tool for front-line customs officers to identify controlled chemicals
Joyce M. Abides • Stefano Costanzi • Greg Koblentz...
Commentary
Stimson’s Nonproliferation Compliance Cheminformatics Tool can help expand Chemical Weapons Precursors lists by enabling family-based approaches, closing loopholes for proliferators
Stefano Costanzi • Gregory D. Koblenz • Richard Cupitt
Project Note
The Cheminformatics team collaborated with Canada Border Services Agency to perform a hybrid test of the Nonproliferation Compliance Cheminformatics Tool
Christina McAllister • Gabriel Savagner
Project Note
Defense Research and Development Canada’s Center for Security Science tested the NCCT during CAPEX 2022
Christina McAllister
Working Paper
Developing and adopting a cheminformatics tool to help relevant stakeholders identify whether a chemical is part of a CW-control list for security concerns.
Stefano Costanzi • Charlotte K. Slavick • Joyce M. Abides...

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