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


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.

Call for proposal

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EU contribution
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50,Yalelaan 2

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Total cost
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Participants (5)