Service Communautaire d'Information sur la Recherche et le Développement - CORDIS

Development of a database containing oestrogenic activities from a variety of assays, and physico-chemical and structural properties, for over 500 compounds

Identification of the harmful effects of pharmaceuticals and cosmetics is essential, although often requires costly and time-consuming animal testing. In the last decade the effects of chemicals on the endocrine system have been identified as a potential cause for concern and have promoted considerable political debate and research activity. It is still difficult to identify definitively endocrine disrupters, and alternatives to animal tests are sought.

One such alternative is the use of computational modelling. Techniques such as quantitative structure-activity relationships (QSARs) attempt to relate the toxicity of chemicals to their physico-chemical and structural properties. In order to develop QSARs successfully many high quality data are required. The purpose of this study was to collate data relating to endocrine disruption into a consistent database.

A comprehensive database has been compiled including information about the name, CAS, 2D-structure in the form of SMILES strings, and all available endpoints of suspected endocrine disrupting, as well as being non-active, for over 500 chemicals. The data on the chemicals have been collected from the literature. The chemicals are grouped according to the structural type they belong to. This database should become a reliable and publicly available source for an effective screening and testing of endocrine disrupters. In addition to the biological data a large number of pertinent physico-chemical properties and structural descriptors were calculated and included in the database.

The full database (approximate size 25 MB) is available on request.

Contact

Mark CRONIN, (Professor of Predictive Toxicology)
Tél.: +44-1512312402
Fax: +44-1512312170
E-mail