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Quantitative structure activity relationships for predicting fate and effects of chemicals in the environment

Objective

To develop a predictive instrument for the assessment of environmental risks of chemical substances, based on their structure-activity relationships.


The project comprises the following tasks:

A) To summarize and critically assess existing estimation models for environmental fate and effect parameters, with emphasis on defining the limitations of the models.

B) To develop schemes and multivariate models for the classification of chemical compounds. The limitations of the predictive models (see task A) will be translated into classification rules using an expert-system approach. Multivariate techniques will be applied to classify chemicals according to their biologically relevant reactivity and to degradability parameters.

C) New QSAR models will be developed for predicting chemical reactivity, biotic or abiotic degradation, and biotransformation. Experimental research will be carried out aiming at the development of new QSAR models for reactivity and transformation processes considered to be important under realistic environmental conditions, and aiming at the validation of newly developed QSARs and to expand the scope and applicability of existing QSAR models.

D) The evaluated models and classification schemes will be applied to estimate:

- adsorption to sediment and soil
- chemical degradation
- biodegradation
- biotransformation
- bioconcentration
- toxic effect concentrations (LC50, EC50, NOEC) for aquatic and terrestrial species

for organic chemicals from the list of High Production Volume (HPV) chemicals in the EC Inventory of chemicals (EINECS).

E) Validation: For a selected group of HPV chemical compounds, the estimated parameters (task D) will be compared with available experimental data in order to verify the applicability and limitations of the developed models.

Funding Scheme

CSC - Cost-sharing contracts

Coordinator

UTRECHT UNIVERSITY
Address
50,Yalelaan 2
3584 CL Utrecht
Netherlands

Participants (5)

COMMISSION OF THE EUROPEAN COMMUNITIES
Italy
Address
Via Enrico Fermi 1, Tp 460
21020 Barasso
FRAUNHOFER-GESELLSCHAFT ZUR FOERDERUNG DER ANGEWANDTEN FORSCHUNG E.V.
Germany
Address
Auf Dem Aberg 1
57392 Schmallenberg
NATIONAL INSTITUTE OF PUBLIC HEALTH AND ENVIRONMENT
Netherlands
Address
9,Antoine Van Leeuwenhoeklaan 9
3720 BA Bilthoven
UNIVERSITAET KARLSRUHE (TECHNISCHE HOCHSCHULE)
Germany
Address
Kaiserstrasse 12
76131 Karlsruhe
Umeä Universitet
Sweden
Address

901 87 Umeå