Research for the Environment

Department of Ecological Chemistry

Department Ecological Chemistry, Helmholtz-Zentrum für Umweltforschung - UFZ

Head of the Department:
Prof. Dr. Gerrit Schüürmann

Antje Zschernitz-Önal

phone +49 341 235-1262
fax +49 341 235-1785

Permoserstraße 15
04318 Leipzig, Germany

The environmental behaviour of chemicals is determined by key parameters that depend on both the molecular structure of the compounds and properties of the environmental compartments.

The goal of the Department of Ecological Chemistry is to unravel systematic relationships between the molecular structure of compounds and their fate in the environment including biological systems, and to develop methods for predicting their environmental behaviour and risk.

The activities focus on the two major areas Environmental Chemodynamics and Molecular Toxicology, covering both experimental and theoretical work. The latter concerns in particular qualitative and quantitative structure-activity relationships (QSAR) that are used to predict physicochemical properties and toxicological activities of chemical compounds through analysis of their molecular structures.

Department of Ecological Chemistry (March 3rd, 2014)

Department of Ecological Chemistry (March 3rd, 2014)

Environmental Chemodynamics

This area covers experimental and theoretical analyses of environmentally relevant properties of compounds that govern their partitioning between abiotic compartments, their bioaccumulation and their degradation processes (photolysis, hydrolysis, biodegradation). QSAR models for predicting partition coefficients and degradation rates include include increment methods, linear free energy relationships (LFER, LSER) and methods employing chemoinformatics and quantum chemistry. A further focus is on biomimetic instruments (passive samplers) for the time-integrated measurement and control of contaminants in the field.

Molecular Toxicology

Starting point of this working area is the consideration, that the primary molecular action of hazardous effects can often be traced back to simple chemical reactions. Structure-activity relationships are used to analyze the molecular disposition of chemical substances for certain effect mechanisms and effect levels. Toxicologically relevant molecular reactivities are characterized experimentally employing chemoassays, and theoretically through quantum chemical models and methods based on chemoinformatics. Here, QSAR approaches include quantitative methods and structural alert models for the identification of toxicologically crucial substructures of the chemical compounds, and for the prediction of endpoints from both ecotoxicology and human toxicology.

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New third party project

CEFIC-LRI: "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".

Updated Software

ChemProp - new download link

Important: The ChemProp download has been moved to a new server. The old location provides all necessary information.

The current version is 6.1 (released on February 3 2014).
Be aware, older versions below 6.0 are expired already!

The change log is located here:

The license agreements as well as a poster about ChemProp (state of May 2012) are available for download:

Newest Publications

Guénard et al. 2014. Using phylogenetic information and chemical properties ...
P. Roy. Soc. B-Biol. Sci.

Malaj et al. 2014. Organic chemicals jeopardise freshwater ecosystems health ...
P. Natl. Acad. Sci. USA.

Poerschmann et al. 2015. Identification of oxidative coupling products of xylenols ...

Lombardo et al. 2014. Integrated testing strategy (ITS) for bioaccumulation assessment under REACH.
Environ. Int.

Ulrich et al. 2014. Linear solvation energy relationships as classifier in non-target analysis ...
J. Chromatogr. A

More information is available here:

News Feeds

Scheduled public department events, new ChemProp versions and new publications will be announced via news feeds.




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