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Fate and Activity modelling of Environmental Pollutants Using Structure-Activity Relationships

Objective



The proposal is directed to two "alternative" assessment methodologies, namely the development and application of structure-activity relationships (QSAR) on the one hand, and in vitro test systems on the other hand. The major aims of the proposal are summarized under the four following items:
I. To develop new models (QSARs) and validate present models for the prediction of properties used in the evaluation of risks of chemicals in the environment, in particular for biodegradation, soil sorption and aquatic toxicity with an emphasis on sublethal effects and alternative test systems (Toxkits).
II. To develop and apply methods for the selection of QSARs based on clusterin analysis and an indication of the compound's mode of action as defined with selected in vitro test systems.
III. To generate estimates based on QSARs for chemicals from the EINECS with a production volume between 10 and 1000 ton/year.
IV. To apply clustering techniques to the European INventory of Existing Commercial Substances (EINECS) as a specific tool to apply QSAR to large databases.
The general objective of research under I is to decrease the uncertainty of present models. The application of stereo-electronic properties calculated via quantum-chemical techniques is foreseen to be important in the development of more precise models. Apart from chemical information, knowlegde on the mechanism or mode of action is a crucial step in the selection of a model. A series of in vi tro methods will be used in determining the major mode of action of chemicals. The research will focus on several important classes of organic chemicals including aromatic amines, chlorinated hydrocarbons, nitroaromatics, phenol derivatives, several classes of alkylating agents and other chemical classes which occur frequently in the EINECS. The selection of test chemicals is an important first part of the project. The research is focused on comparisons of information from different origin and multivariate analysis is an excellent tool to compare and analyse such a complexity of information. It will show the similarities between different biological test systems (in vivo and in vitro) in view of their mode of action, chemical structure or chemical properties.
The participants in the project encompass research institutes as well as institutions at the European level (EC/JRC European Chemicals Bureau and ECETOC) which are directly involved in the application of the estimation methods or in the risk assessment of existing chemicals.
KEYWORDS (max 10) QSAR, ln vitro methods, estimatlon methods, priority setting, risk assessment of-existing chemicals.

Funding Scheme

CSC - Cost-sharing contracts

Coordinator

UTRECHT UNIVERSITY
Address
50,Yalelaan 2
3584 CL Utrecht
Netherlands

Participants (8)

Analytisches Laboratorium Dr. Herbst & Dr. Nendza
Germany
Address
1,Bahnhofstraße
24816 Luhnstedt
European Communities - Commission of the European Communities - Joint Research centre
Italy
Address
Via E. Fermi 1
21020 Ispra
FRAUNHOFER-GESELLSCHAFT ZUR FOERDERUNG DER ANGEWANDTEN FORSCHUNG E.V.
Germany
Address
Auf Dem Aberg 1
57392 Schmallenberg
Fraunhofer-Gesellschaft zur Förderungder Angewandten Forschung e.V.
Germany
Address
114-116,Arthur-scheunert-allee
14558 Bergholz - Rehbrücke
NATIONAL INSTITUTE OF PUBLIC HEALTH AND ENVIRONMENT
Netherlands
Address
9,Antoine Van Leeuwenhoeklaan 9
3720 BA Bilthoven
Umetri AB
Sweden
Address

907 19 Umeå
Umeä Universitet
Sweden
Address

901 87 Umeå
Universität Karlsruhe (Technische Hochschule)
Germany
Address
12,Kaiserstraße
76128 Karlsruhe