Construction of a chemical relational database on biocides for carcinogenicity and mutagenicity

• Research unit: SFOPH
• Project number: 10.004913

Key words (French)

• Biocides
• QSAR
• carcinogénicité
• mutagénicité

Short description (English)

Les buts de ce projet étaient:
1) Compile a fist of biocides from public domain sources, and characterize them in terms of qualityrevised chemical structures.
2) Retrieve toxicological data by checking a wide range of literature sources. The search will primarily focus on mutagenicity and carcinogenicity endpoints;
3) Implement a chemical relational database;
4) Perform preliminary characterization and biological profiling of data. The chemicals will be profiled for a) the chemical classes b) the presence of structural alerts for carcinogenicity and for protein binding. The relationships between profiles of toxicity data and structural determinants will be studied. In addition, the possibility of identifying further Structural Alerts for nongenotoxic carcinogenicity will be explored;
5) Disseminate the information in the public domain, by e.g., donating to the OECD (Q)SAR Toolbox.

Project aims (English)

Some chemicals were profiled for a) the chemical classes b) the presence of structural alerts for carcinogenicity and for protein binding. The relationships between profiles of toxicity data and structural determinants were studied. In addition, the possibility of identifying further Structural Alerts for nongenotoxic carcinogenicity were explored; the information was disseminated in the public domain by donating to the OECD (Q)SAR Toolbox. This database is available on the OECD Website.

Publications / Results (English)

The OECD QSAR Toolbox is available on the OECD Website.