The major objective of the Demetra project is to produce an information technology (IT) -based system for toxicity prediction in pesticides and related compounds, which will be used for pesticide evaluation within the dossier preparation for pesticide registration. All pesticides require experimental data for their evaluation, and the software cannot eliminate this need. However, ecotoxicological evaluation for related compounds, such as metabolites and degradation products, is often missing and the proposal here addresses this target. Furthermore, this IT-based system can give support from the beginning of the process to finding new pesticides, since it can identify ecotoxic properties using a simple chemical structure, saving time and money.
The main objective of this project is to produce software for toxicity prediction of pesticides freely accessible through the web.
Other objectives are:
1) to define aims, outputs and characteristics of the system for quantitative structure-activity relationships (QSAR) for pesticides
2) to develop new models for pesticides
3) to compare these models for pesticides, identify the most powerful ones, and establish the pros and cons of each
4) to integrate the different models developed as explained above
5) to validate the hybrid systems for each eco-toxicological end-point, in terms of accuracy, sensitivity, etc. using robust techniques
6) to design and develop a website incorporating the developed hybrid systems. This site will be freely accessible.
Progress to Date
We have obtained structures and chemical descriptors for all the standardised pesticides. We defined a protocol for structure definition, achieving a better standardisation. Good general models for trout toxicity have been obtained. Successful models used non-linear systems. Some local models were also developed, achieving higher prediction on restricted classes of pesticides.
We used automatically calculated chemical descriptors in collaboration with the EU project OpenMilGRID.
CROP PESTS AND DISEASES
Scientist responsible for the project
Dr EMILIO BENFENATI
Via Eritrea 62
Italy - IT
Phone: +39 0239014420
Fax: +39 0239001916
||ISTITUTO DI RICERCHE FARMACOLOGICHE
||01 January 2003
||1 662 628 €
|Total EC contribution
||1 030 224 €