Cefic-lri Programme | European Chemical Industry Council

ECO24-UFZ: Computer based prediction of the formation of Non-Extractable Residues (NER) of xenobiotics and their metabolites in soils and sediments with regard to their environmental hazard

Principal Investigator

Prof. Dr. Gerrit Schüürmann
Helmholtz Centre for Environmental Research – UFZ
Permoserstraße 15
04318 Leipzig
Germany
gerrit.schuurmann@ufz.de

Collaborators

Prof. Dr. Andreas Schäffer, Institute for Environmental Research, RWTH Aachen University, andreas.schaeffer@bio5.rwth-aachen.de

Prof. Dr. Matthias Kästner,  Head Department of Environmental Biotechnology,Helmholtz-Centre for Environmental Research, Department of Environmental Biotechnology, matthias.kaestner@ufz.de

Dr. Ralph Kühne, Senior scientist, Helmholtz-Centre for Environmental Research, Department of Ecological Chemistry, ralph.kuehne@ufz.de

Description

The objective of this project is to define alerts from (sub)structures of environmental chemicals to predict the formation of non-extractable residues (NER) and their metabolites in soils and sediments. The intention is to provide a computerized tool to predict whether organic compounds will form hazardous NER under certain environmental conditions. To this end, two major questions have to be answered:

  1. Is there a significant amount of NER formed from the compound and its metabolites, and what are the environmental conditions for the formation?
  2. Do formed NER have the potential for environmental harm?

This will be achieved through 7 defined work packages:
Work package 1: Existing data
Work package 2: Xenobiotic and biogenic NER
Work package 3: Structural alerts
Work package 4: Consensus model
Work package 5: Environmental conditions
Work package 6: Computational tools
Work package 7: Reporting

Related Publications

Posters:

Ralph Kühne, Anja Miltner, Karolina Nowak, Matthias Kästner, Andreas Schäffer, Qingzhu Jia, Gerrit Schüürmann. Computer based prediction of the formation of Non-Extractable Residues (NER) of xenobiotics and their metabolites in soils and sediments with regard to their environmental hazard. November 2014, 16th Cefic-LRI Annual Workshop, Brussels, Belgium.

Ralph Kühne, Anja Miltner, Karolina Nowak, Matthias Kästner, Andreas Schäffer, Qingzhu Jia, Gerrit Schüürmann. In silico Preduction of the Formation of Non-Extractable Residues (NER) in Soil and relation to their Environmental Hazard. May 2016, SETAC Annual Meeting, Nantes, France.

Ralph Kühne, Anja Miltner, Karolina Nowak, Matthias Kästner, Andreas Schäffer, Qingzhu Jia, Gerrit Schüürmann. In silico Preduction of the Formation of Non-Extractable Residues (NER) in Soil and relation to their Environmental Hazard. June 2016, ICCA LRI Workshop, Awaji Island, Japan.

Timeline: April 2014 > April 2016

LRI funding: € 150,000

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