Research for the Environment
- 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
- 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).
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".
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:
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.
Ulrich et al. 2014. Linear solvation energy relationships as classifier in non-target analysis ...
J. Chromatogr. A
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