MP6 Quantitative Structure Activity Relationships (QSARs)
Monday, 14 November 2005: 8:00 AM - 5:30 PM in Exhibit Hall

(MEK-1117-808477) Existing Chemicals in Regulatory Agencies of North America and Europe: 3D-Databasing Accounting for Chemicals Flexibility and Quantum-chemical Evaluation.

Mekenyan, O¹, Nikolov, N², Grancharov, V¹, Stoyanova, G¹, Pavlov, T¹, ¹ Laboratory of Mathematical Chemistry, University “Prof. As. Zlatarov”, Bourgas, Bulgaria² CLBME - Bulgarian Academy of Sciences, Bl. 105 Acad. G. Bonchev, 1113, Bulgaria, Sofia

ABSTRACT- The present inventory of existing chemicals in regulatory agencies in North America and Europe, encompass chemicals of European Chemicals Bureau (EINECS, with 61428 discrete chemicals), Danish EPA (159445 chemicals), US EPA (TSCA, 56884 chemicals), US EPA (HPVC, 10271 chemicals) and Pesticides active/inactive ingredients of US EPA (1380 chemicals), OECD (HPVC, 4625 chemicals) Environment Canada (DSL, 10857 chemicals) and Japanese METI (14289) were combined in CD-EC. The total number of unique chemicals from all these databases exceeded 183 000. Defined and undefined chemical mixtures and polymers are handled, along with discrete chemicals. The database manager provides storage and retrieval of chemical structures with 2D and 3D data, accounting for molecular flexibility by using representative sets of conformers for each chemical. The electronic and geometric structures of all conformers are quantum-chemically optimized and evaluated. Hence, the database contains over 3.5 million 3D records with hundreds of millions of descriptor data items at the levels of structures, conformers, or atoms. The platform contains a highly developed search subsystem-search is possible on CAS numbers, names, 2D and 3D fragment search, structural, conformational, or atomic properties, affiliation in other chemical databases, structure similarity, logical combinations, saved queries, search result exports. Models (collections of logically related descriptors) are supported, including information on models author, date, bioassay, organ/tissue, conditions, administration etc. Fragments can be interactively constructed using a visual structure editor. A configurable database browser is designed for inspection and editing of all types of data items. Database statistics is maintained on the number and quality of structures, conformers, and descriptors. Reports can be generated presenting any chosen subset of structures and descriptors into different formats suitable for including into documents. In addition to fixed report formats there is a powerful report template designer module with a visual report template editor to produce customized page layout. The database is compatible at import/export level with SDF, MOL, SMILES and other known formats.

Key words: QSAR, 3D databasing, existing chemicals