Chemical weapons (CW) are weapons that exploit the toxic properties of chemicals. International frameworks for CW disarmament and nonproliferation contain lists of controlled chemicals (CW-control lists), identified through names and registry numbers. To support the work of nonproliferation professionals, many of whom are not chemists, we developed a prototype of a Nonproliferation Cheminformatics Compliance Tool (NCCT). For non-chemists, given a chemical name or a registry number, it is difficult to assess if that chemical is covered by a CW-control list. Two main problems exist: 1) some entries define whole families of related chemicals, without enumerating them; 2) a chemical can be identified through a myriad of synonyms and different variants of a chemical have different registry numbers. Our NCCT prototype addresses these issues by shifting the focus to chemical structures and automating the task. The adoption of a cheminformatics tool like the NCCT may drive two policy changes in the arenas of export control and customs that would significantly bolster CW nonproliferation efforts. First, export control and customs lists may be expanded to include families of chemicals. Key international lists, such as the Australia Group (AG) Chemical Weapons Precursors list and World Customs Organization (WCO) Strategic Chemicals (STCE, Annex V), feature exclusively individually enumerated chemicals. The NCCT overcomes the practical need for this restriction and makes the adoption of a family-based approach possible, hence making the lists more resilient to change. This is especially important in consideration of the fact that the chemical space is rapidly expanding. Second, a requirement for shippers to provide structural identifiers for their chemicals (e.g. SMILES or InChI codes) may be introduced. Using names and registry numbers to identify controlled chemicals is problematic, due to synonyms and chemical variants. Coupled with the adoption of the NCCT, structural identifiers become the most practical way of identifying controlled chemicals. Unlike names and registry numbers, structural identifiers can always be algorithmically converted to structures, even for less common variants. This is especially important in consideration of the fact that the CW threat has evolved to include small-scale operations that require minute amounts of the agents, thus introducing the need to also control variants typically produced in small quantities.

Driving policy change in chemical weapons nonproliferation through cheminformatics

ACS Spring 2022

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