Development and management of chemical databases

Centralized 3D database for all existing chemicals in regulatory agencies

The Centralized Database of Existing Chemicals (CDB-EC) consists of individual chemicals in the databases of regulatory agencies in North America and Europe, including IUCLID of European Chemicals Bureau, Danish EPA, TSCA, HPVC (8571 chemicals) and Pesticides active/inactive ingredients of US EPA, DSL of Environment Canada and Japanese METI. The total number of unique chemicals from all these databases was found to be about 200 000. The centralized platform allows QA analysis of chemical structures. All chemicals in the database were 2D-3D migrated, conformationally multiplied and quantum-chemically optimized. A flexible search is provided by using logical combinations of 2D, 3D (steric, electronic) and physicochemical parameters. The combination of queries could describe the structural rules associated with specific toxicity/activity endpoints. The 3D search could also be used for validating interaction mechanisms hypothesized to condition a given effect. Due to preliminary evaluation of their 3D structures, chemicals from CDB could be directly submitted for screening by external QSAR models.