Research for the Environment


Personal Lists (PDF)

Gerrit Schüürmann
Albrecht Paschke
Ralph Kühne

Recent Publications


Poerschmann J, Schultze-Nobre L, Ebert R-U, Górecki T 2015. Identification of oxidative coupling products of xylenols arising from laboratory-scale phytoremediation. Chemosphere. 119: 184-189.
DOI: 10.1016/j.chemosphere.2014.06.004


Brack W, Altenburger R, Schüürmann G, Krauss M, López Herráez D, van Gils J, Slobodnik J, Munthe J, Gawlik BM, van Wezel A, Schriks M, Hollender J, Tollefsen KE, Mekenyan O, Dimitrov S, Bunke D, Cousins I, Posthuma L, Van den Brink PJ, López de Alda M, Barceló D, Faust M, Kortenkamp A, Scrimshaw M, Ignatova S, Engelen G, Massmann G, Lemkine G, Teodorovic I, Walz KH, Dulio V, Jonker MTO, Jäger F, Chipman K, Falciani F, Liska I, Rooke D, Zhang X, Hollert H, Vrana B, Hilscherova K, Kramer K, Neumann S, Hammerbacher R, Backhaus T, Mack J, Segner H, Escher B, de Aragão Umbuzeiro G 2015. The SOLUTIONS project: Challenges and responses for present and future emerging pollutants in land and water resources management. Sci. Total Environ. 503–504: 22-31.
DOI: 10.1016/j.scitotenv.2014.05.143

Fenclová D, Blahut A, Vrbka P, Dohnal V, Böhme A 2014. Temperature dependence of limiting activity coefficients, Henry’s law constants, and related infinite dilution properties of C4–C6 isomeric n-alkyl ethanoates/ethyl n-alkanoates in water. Measurement, critical compilation, correlation, and recommended data. Fluid Phase Equilibr. 375: 347-359.
DOI: 10.1016/j.fluid.2014.05.023

Guénard G, von der Ohe PC, Walker SC, Lek S, Legendre P 2014. Using phylogenetic information and chemical properties to predict species tolerances to pesticides. P. Roy. Soc. B-Biol. Sci. 281 (1789): 20133239.
DOI: 10.1098/rspb.2013.3239

Lombardo A, Roncaglioni A, Benfenati E, Nendza M, Segner H, Fernández A, Kühne R, Franco A, Pauné E, Schüürmann G 2014. Integrated testing strategy (ITS) for bioaccumulation assessment under REACH. Environ. Int. 69: 40-50.
DOI: 10.1016/j.envint.2014.04.005

Lombardo A, Roncaglioni A, Benfenati E, Nendza M, Segner H, Jeram S, Pauné E, Schüürmann G 2014. Optimizing the aquatic toxicity assessment under REACH through an integrated testing strategy (ITS). Environ. Res. 135: 156-164.
DOI: 10.1016/j.envres.2014.09.002

Malaj E, von der Ohe PC, Grote M, Kühne R, Mondy C, Usseglio-Polatera P, Brack W, Schäfer RB 2014. Organic chemicals jeopardise freshwater ecosystems health on the continental scale. P. Natl. Acad. Sci. USA. 111: 9549–9554.
DOI: 10.1073/pnas.1321082111

Ulrich N, Mühlenberg J, Schüürmann G, Brack W 2014. Linear solvation energy relationships as classifier in non-target analysis – An approach for isocratic liquid chromatography. J. Chromatogr. A. 1324: 96-103.
DOI: 10.1016/j.chroma.2013.11.023


Buist H, Aldenberg T, Batke M, Escher S, Kühne R, Marquart H, Pauné E, Rorije E, Schüürmann G, Kroese D 2013. The OSIRIS Weight of Evidence approach: ITS mutagenicity and ITS carcinogenicity. Regul. Toxicol. Pharm. 67: 170-181.
DOI: 10.1016/j.yrtph.2013.01.002

Ji L, Schüürmann G 2013. Model and mechanism: N-hydroxylation of primary aromatic amines by cytochrome P450. Angew. Chem. Int. Edit. 52: 744–748.
DOI: 10.1002/anie.201204116

Kühne R, Ebert R-U, von der Ohe PC, Ulrich N, Brack W, Schüürmann G 2013. Read-across prediction of the acute toxicity of organic compounds toward the water flea Daphnia magna. Mol. Inf. 32: 108-120.
DOI: 10.1002/minf.201200085

Mueller A, Schlink U, Wichmann G, Bauer M, Graebsch C, Schüürmann G, Herbarth O 2013. Individual and combined effects of mycotoxins from typical indoor moulds. Toxicol. in Vitro 27: 1970-1978.
DOI: 10.1016/j.tiv.2013.06.019

Mulliner D, Schüürmann G 2013. Model suite for predicting the aquatic toxicity of α,β-unsaturated esters triggered by their chemoavailability. Mol. Inf. 32: 98-107.
DOI: 10.1002/minf.201200101

Nendza M, Gabbert S, Kühne R, Lombardo A, Roncaglioni A, Benfenati E, Benigni R, Bossa C, Strempel S, Scheringer M, Fernández A, Rallo R, Giralt F, Dimitrov S, Mekenyan O, Bringezu F, Schüürmann G 2013. A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH. Regul. Toxicol. Pharm. 66: 301-314.
DOI: 10.1016/j.yrtph.2013.05.007

Péry ARR, Schüürmann G, Ciffroy P, Faust M, Backhaus T, Aicher L, Mombelli E, Tebby C, Cronin MTD, Tissot S, Andres S, Brignon JM, Frewer L, Georgiou S, Mattas K, Vergnaud JC, Peijnenburg W, Capri E, Marchis A, Wilks MF 2013. Perspectives for integrating human and environmental risk assessment and synergies with socio-economic analysis. Sci. Total Environ. 456-457: 307-316.
DOI: 10.1016/j.scitotenv.2013.03.099

Rorije E, Aldenberg T, Buist H, Kroese D, Schüürmann G 2013. The OSIRIS Weight of Evidence approach: ITS for skin sensitisation. Regul. Toxicol. Pharm. 67: 146–156.
DOI: 10.1016/j.yrtph.2013.06.003

Tluczkiewicz I, Batke M, Kroese D, Buist H, Aldenberg T, Pauné E, Grimm H, Kühne R, Schüürmann G, Mangelsdorf I, Escher SE 2013. The OSIRIS Weight of Evidence approach: ITS for the endpoint repeated-dose toxicity (RepDose ITS). Regul. Toxicol. Pharm. 67: 157-169.
DOI: 10.1016/j.yrtph.2013.02.004

Ulrich N, Schüürmann G, Brack W 2013. Prediction of gas chromatographic retention indices as classifier in non-target analysis of environmental samples. J. Chromatogr. A 1285: 139-147.
DOI: 10.1016/j.chroma.2013.02.037

Vallejo A, Prietoa A, Moeder M, Usobiaga A, Zuloaga O, Etxebarria N, Paschke A 2013. Calibration and field test of the polar organic chemical integrative samplers for the determination of 15 endocrine disrupting compounds in wastewater and river water with special focus on performance reference compounds (PRC). Water Res. 47: 2851–2862.
DOI: 10.1016/j.watres.2013.02.049

Older Publications


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Department News

New third party project

BfR Grant (2014-2016). Development of a computer based consensus model for the predictive assessment of the dermal and respiratory sensitisation potential of organic chemicals in the framework of REACH – CompuSens.

UBA Project (2014-2017). REACH - In silico screening for potential endocrine disruptors.

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

Brack et al. 2014. The SOLUTIONS project ...
Sci. Total Environ.

Lombardo et al. 2014. Optimizing the aquatic toxicity assessment under REACH ...
Environ. Res.

Fenclová et al. 2014. Temperature dependence of limiting activity coefficients, ...
Fluid Phase Equilibr.

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.

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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