PARENT SESSION

1F - QSAR
Poster Hall
8:30 AM - Tuesday, 29 April 2003
Chair: Schüürmann, G.¹, ¹
Co-chair: Verhaar, H.J.M.², Cronin, M.³, ^{2 3}

(TUP/54) 3D-Databasing of Existing Chemicals in Regulatory Agencies of North America and Europe.

Mekenyan, Ovanes¹, Kamenska, Verginia¹, Stoyanova, Galya¹, Grancharov, Vanio¹, Temelkov, Stanislav¹, Niemela, Jay², Wedebye, Eva Bay², ¹ Laboratory of Mathematical Chemistry, University “Prof. As. Zlatarov”, Bourgas, Bulgaria, Bulgaria² Chemicals Division, Ministry of Environment and Energy, Danish Environmental Protection Agency, Strandgade 29, Copenhagen K, DK-1401, Denmark

ABSTRACT- A centralized 3D database is built uniting the individual databases of regulatory agencies in North America and Europe, including IUCLID of European Chemicals Bureau (with 63019 chemicals), TSCA (with 57246 chemicals), HPVC (with 8709 chemicals), Pesticides active/inactive ingredients of US EPA, and DSL of Environment Canada (with 11441 chemicals). The total number of not repeating chemicals from these databases was found to be 95780 whereas the intersection between individual databases was 29114. Of all chemicals 2200 were ionic due to N(V), P(V), S(IV) and O(IV). In a subsequent phase the centralized 3D database is going to be merged with that of Danish EPA consisting of 166000 chemicals. The records in the database are conformationally multiplied and quantum-chemically evaluated. The database management program allows: (i) input of chemicals by interfacing with any of existing connectivity formats and automated 2D-3D migration, including conformational multiplication and quantum-chemical assessment of molecular electronic structures; (ii) export of structural, physicochemical and toxic information on excel spreadsheets; and (iii) flexible searching with logical combination of molecular (substructural, steric and electronic) descriptors, physicochemical and activity properties. The flexible searching will allow identification of chemicals having reactivity patterns, in terms of combination of parameter ranges, associated with physicochemical and/or toxic endpoints.

Key words: 3D database, centralized databasing, flexible search