The "cleanventory": Identifying the Chemical Structures of Persistent and Mobile Substances on Global Trade Markets

To advance the ability to assess, manage and regulate the use of persistent and mobile substances, a sound overview of the chemical diversity regulated within global trade markets is needed. A pioneering effort to index the global chemical inventory, i.e., all chemicals registered on (super-)national economic trade markets, was first published by Wang et al. in 2020. As part of the H2020 project ZeroPM (https://zeropm.eu), a fully reproducible and open-source re-construction of the global chemical inventory – the "cleanventory" – is being developed to help identify, prioritize, and group persistent and mobile substances.

So far, 18 inventories in twelve trade markets are considered. These contain over 960,000 inventory entries with over 215,000 unique CAS Registry Numbers and over 360,000 unique chemical names. To convert inventory identifiers to InChI strings (i.e., structural information), three freely available API services are used: PubChem (compound and substance domain), CAS Common Chemistry, and NCI/CADD Chemical Identifier Resolver.

So far, over 320,000 unique InChI strings were retrieved by the API services. After a weighted consensus ranking approach, 160,000 unique InChI strings are identified as being the "most probable" chemical structure for the given inventory entries. The work on the "cleanventory" continues and new data sources will be incorporated. This will enable effective prioritization and substance grouping strategies to help regulators, industry and the water treatment sector achive zero pollution of persistent and mobile substances.