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The DEMETRA software tool can be used for toxicity prediction of molecules of pesticides and related compounds. The software is based on the integration of the knowledge acquired in the DEMETRA EU project in a homogeneous manner using the best algorithms obtained as the basis for hybrid combinative models to be used for predictive purposes.

Run Online Demetra Tool

Download Demetra Tool as Standalone java application [100 KB]

Download Demetra Tool Source Code [842 KB]

Download Demetra Tool User Guide - zipped pdf [800 KB]

Descriptors Data Sheet Template - zipped excel [19 KB]

Using Demetra Tool - Online Tutorial

Tools recommended to compute the chemical descriptors

Endpoint
ACD Cache Codessa Dragon MDL
Rainbow Trout *
Water Flea
Bobwhite Quail (Oral)
Bobwhite Quail (Dietary)
Honey Bee (Contact)

* The DFG0047 descriptor have been computed with in house tool

The tool allows processing of chemical compounds one by one for prediction of toxicity against five endpoints:
  1. Acute toxicity for Rainbow Trout (Oncorhynchus mykiss): LC50 96-hours exposure
  2. Acute toxicity for Water Flea (Daphnia Magna): LC50 48-hours exposure
  3. Acute oral toxicity for Bobwhite Quail (Colinus virginianus): LD50 14-days exposure
  4. Dietary toxicity for Bobwhite Quail (Colinus virginianus): LD50 8-days exposure
  5. Acute contact toxicity for Honey Bee (Apis melifera): LD50 48-hours of exposure.
The input is the chemical structure of the molecule, characterized by a list of numerical chemical descriptors. The algorithms, as Quantitative Structure-Activity Relationships (QSARs), output the estimated toxicity value. The values outside the expertise domain of the predictive models are also indicated. For more information you can download Demetra Tool User Guide or read the using Demetra Tool - Online Tutorial

The list of the potential users of the software includes regulatory bodies, industries, non-governmental agencies, researchers from academics and non-academics areas and last, but not least, general public.The tool allows regulatory evaluators to assess data submitted in support of approvals applications.

Software and Hardware requirements

The software is written in JavaTM and can run any machine supplying Java or Java 2 runtime environment (JRE) v. 1.4 or later is available.

Software requirements (Operating Systems)
  • Microsoft Windows 98 (1st and 2nd editions), ME, NT 4.0 (Service Pack 6a), XP Home Edition, XP Professional Edition (Service Pack 1), 2000 Professional (Service Pack 3), Server 2003;
  • Linux
  • Unix (Solaris 7, 8 and 9)

Hardware requirements:
  • x86 processors, Intel and 100% compatible processors (minimum Pentium 166MHZ)
  • at least 32 MB RAM to run graphically based applications and 48 MB RAM for applets running within a web browser
  • minimum 75 MB of free disk space
Last Updated ( Monday, 23 October 2006 )
 
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Disclaimer: This project is supported by the European Commission under the 5th Framework Programme. The contents of these pages are the sole responsibility of the publishers. These pages in no way represent the views of the Commission or its services.


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