Greg Koblentz, member of our Scientists Working Group, co-authored an article in Strategic Trade Research.
Abstract: International frameworks and national legislation contain lists of controlled chemicals that can be employed as chemical warfare agents or precursors for their synthesis. The development and wide adoption of a cheminformatics tool could overcome several practical problems inherent to the way in which the identification of such chemicals is currently conducted, namely: the same chemical can be identified with a multitude of synonyms; different versions of the same chemical, for instance isotopically labeled versions, have different registry numbers; some lists define whole families of related chemicals of concern in a single entry, thus complicating certification of compliance; and lists of controlled chemicals are subject to change and must be kept current. Composed of an up-to-date database of relevant lists of controlled chemicals with an associated easy-to-use software, this tool would help address these problems 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. Efforts by the Pistoia Alliance for the control of regulated narcotic and psychotropic substances has led to the development of commercial software that can be used as a starting point for the development of the proposed cheminformatics tool for nonproliferation purposes. By helping frontline officers and chemical industry to handle families of chemicals, this cheminformatics tool could facilitate the inclusion of families of chemicals in control lists, thus closing potential proliferation loopholes. Finally, beyond chemical warfare agents and precursors, this cheminformatics tool could be generally used to handle any list of controlled chemicals. Read more