Research for the Environment

Experimental Methods

  • Measurement of physicochemical properties of pure substances and mixtures;
  • Leaching of soils, sediments and waste material;
  • Passive sampling of organic pollutants in water and air (SPMD, MESCO, SPME);
  • Trace analysis of organic substances (GC, HPLC).
  • Chemical toxicity towards luminiscent bacteria and towards ciliates
  • Structure-activity analyses of the toxicity of chemicals
MESCO (in German)

Theoretical methods

  • Quantum-chemical calculation methods (semiempirical, DFT, ab initio);
  • Molecular modeling;
  • Parameters to describe the molecular reactivity;
  • Increment methods to predict compound properties from the molecular structure (own development software system ChemProp)
  • Qualitative and quantitative structure-activity relationships;
  • Multimedia models (fugacity theory + advection-diffusion equation);
  • Applied statistics (multivariate techniques, continuous and categorial variables, simulation calculations to validate empirical regression relationships, artificial neural networks).
ChemProp

Department News

New Co-workers

We welcome the doctoral students Bilha Saina Chepchirchir from Kenia, Muhammad Umer Shafique from Pakistan, and Oscar Posada Ureta from Bilbao (Basque country, Spain).

Successful Promotions

Some dissertations supervised in our department have been finished. In 2010, Johannes Schwöbel and Alexander Böhme successfully defended their doctoral theses, followed by Nicole Dabitz-Gutsche, Anna Böhnhardt, Torsten Thalheim, and Haiying Yu in 2011, and in 2012 Max Nedden, Ulrike Blaschke, Li Ji,  Franziska Schramm, Rehab Mansour, and Stefanie Finsterbusch.

Updated Software

ChemProp  

The current version is 5.2.8 (released on Sepember 28 2012).
Be aware, versions up to 5.2.7 are expired now!

The change log is located here:

ChemProp release notes

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

ChemProp homepage

Newest Publications

Online

Tluczkiewicz et al. 2013.
The OSIRIS Weight of Evidence approach: ... repeated-dose toxicity (RepDose ITS).
Regul. Toxicol. Pharm.

DOI: 10.1016/j.yrtph.2013.02.004

Buist et al. 2013.
The OSIRIS Weight of Evidence approach: ITS mutagenicity and ITS carcinogenicity
Regul. Toxicol. Pharm.

DOI: 10.1016/j.yrtph.2013.01.002

Printed

Vallejo et al. 2013.
Calibration and field test of the polar organic chemical integrative samplers ...
Water Res.

DOI: 10.1016/j.watres.2013.02.049

Kühne et al. 2013.
Read-across prediction of the acute toxicity ... Daphnia magna.
Mol. Inf.

DOI: 10.1002/minf.201200085

Mulliner et al. 2013.
Model suite for predicting the aquatic toxicity of α,β-unsaturated esters ...
Mol. Inf.

DOI: 10.1002/minf.201200101

Ji et al. 2013.
Model and mechanism: N-hydroxylation of primary aromatic amines by cytochrome P450.
Angew. Chem. Int. Edit.

DOI: 10.1002/anie.201204116

Thaens et al. 2012.
Chemoassay screening of DNA-reactive mutagenicity with 4-(4-nitrobenzyl)pyridine ...
Chem. Res. Toxicol.

DOI: 10.1021/tx3001412

The complete list is available on the

department publication list

News Feeds

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


Events

ChemProp

Publications

Top 3

The most visited pages are: