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

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).

Department News

Doctoral defence

On Tuesday, 25 March 14Muhammad Rizwan Ashraf successfully defended his doctoral thesis.

Updated Software

ChemProp  

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

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

Rorije et al. 2013. The OSIRIS Weight of Evidence approach: ... skin sensitisation.
Regul. Toxicol. Pharm.

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

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

Mueller et al. 2013. Individual and combined effects of mycotoxins ...
Toxicol. in Vitro

Nendza et al. 2013. A comparative survey of chemistry-driven in silico methods...
Regul. Toxicol. Pharm.

The complete list is available on the

News Feeds

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


Events

ChemProp

Publications

Top 3