List of Publications of Ralph Kühne

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1 List of Publications of Ralph Kühne Status: May 2017 Articles in Journals with Peer Review Lindim C, van Gils J, Cousins IT, Kühne R, Georgieva D, Kutsarova S, Mekenyan O Model-predicted occurrence of multiple pharmaceuticals in Swedish surface waters and their flushing to the Baltic Sea. Environ. Pollut. 223: Muz M, Ost O, Kühne R, Schüürmann G, Brack W, Krauss M Nontargeted detection and identification of (aromatic) amines in environmental samples based on diagnostic derivatization and LC-high resolution mass spectrometry. Chemosphere 166: Busch W, Schmidt S, Kühne R, Schulze T, Krauss M, Altenburger R Micro-pollutants in European rivers: A mode of action survey to support the development of effect-based tools for water monitoring. Environ. Toxicol. Chem. 35: Salmina E, Wondrousch D, Kühne R, Potemkin VA, Schüürmann G Variation in predicted internal concentrations in relation to PBPK model complexity for rainbow trout. Sci. Total Environ. 550: Schröder K, Escher SE, Hoffmann-Dörr S, Kühne R, Simetska N, Mangelsdorff I Evaluation of route-to-route extrapolation factors based on assessment of repeated dose toxicity studies compiled in the database RepDose. Toxicol. Lett. 261: Schüürmann G, Ebert R-U, Tluczkiewicz I, Escher SE, Kühne R Inhalation threshold of toxicological concern (TTC) Structural alerts discriminate high from low repeated-dose inhalation toxicity. Environ. Int. 88: Tluczkiewicz I, Kühne R, Ebert R-U, Batke M, Schüürmann G, Mangelsdorf I, Escher SE Inhalation TTC values: A new integrative grouping approach based on structural, toxicological and mechanistic features. Regul. Toxicol. Pharm. 78: Klüver N, König M, Ortmann J, Massei R, Paschke A, Kühne R, Scholz S Fish Embryo Toxicity Test: Identification of compounds with weak toxicity and analysis of behavioral effects to improve prediction of acute toxicity for neurotoxic compounds. Environ. Sci. Technol. 49: Thalheim T, Wagner B, Kühne R, Middendorf M, Schüürmann G A Branch-and-Bound approach for tautomer enumeration. Mol. Inf. 34: Wilks MF, Roth N, Aicher L, Faust M, Papadaki P, Marchis A, Calliera M, Ginebreda A, Andres

2 S, Kühne R, Schüürmann G White paper on the promotion of an integrated risk assessment concept in European regulatory frameworks for chemicals. Sci. Total Environ : Lombardo A, Roncaglioni A, Benfenati E, Nendza M, Segner H, Fernández A, Kühne R, Franco A, Pauné E, Schüürmann G Integrated Testing Strategy (ITS) for bioaccumulation assessment under REACH. Environ. Int. 69: Malaj E, von der Ohe PC, Grote M, Kühne R, Mondy C, Usseglio-Polatera P, Brack W, Schäfer RB Organic chemicals jeopardise freshwater ecosystems health on the continental scale. P. Natl. Acad. Sci. USA 111: Buist H, Aldenberg T, Batke M, Escher S, Entink RK, Kühne R, Marquart H, Pauné E, Rorije E, Schüürmann G, Kroese D The OSIRIS Weight of Evidence Approach: ITS mutagenicity and ITS carcinogenicity. Regul. Toxicol. Pharm. 67: Kühne R, Ebert R-U, von der Ohe PC, Ulrich N, Brack W, Schüürmann G Read-across prediction of the acute toxicity of organic compounds toward the water flea Daphnia magna. Mol. Inf. 32: 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 A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH. Regul. Toxicol. Pharm. 66: Tluczkiewicz I, Batke M, Kroese D, Buist H, Aldenberg T, Pauné E, Grimm H, Kühne R, Schüürmann G, Mangelsdorf I, Escher SE The OSIRIS Weight of Evidence approach: ITS for the endpoint repeated-dose toxicity (RepDose ITS). Regul. Toxicol. Pharm. 67: Schäfer RB, von der Ohe PC, Kühne R, Schüürmann G, Liess M Occurrence and toxicity of 331 organic pollutants in large rivers of North Germany over a decade (1994 to 2004). Environ. Sci. Technol. 45: Schäfer RB, Pettigrove V, Rose G, Allinson G, Wightwick A, von der Ohe PC, Shimeta J, Kühne R, Kefford BJ Effects of pesticides monitored with three sampling methods in 24 sites on macroinvertebrates and microorganisms. Environ. Sci. Technol. 45: Schüürmann G, Ebert R-U, Kühne R Quantitative read-across for predicting the acute fish toxicity of organic compounds. Environ. Sci. Technol. 45: Schwöbel J, Ebert R-U, Kühne R, Schüürmann G Prediction models for the Abraham hydrogen bond donor strength: Comparison of semi-empirical, ab initio and DFT methods. J. Phys. Org. Chem. 24: von der Ohe PC, Dulio V, De Deckere E, Slobodnik J, Kühne R, Ebert R-U, Schüürmann G, Brack W A new risk assessment approach for the prioritization of 500 classical and emerging organic microcontaminants as potential river basin specific pollutants under the European Water Framework Directive. Sci. Total Environ. 409: Yu H, Kühne R, Ebert R-U, Schüürmann G Prediction of the dissociation constant pk a of organic acids from local molecular parameters of their electronic ground state. J. Chem. Inf. Mo-

3 del. 51: Böhnhardt A, Kühne R, Ebert R-U, Schüürmann G Predicting rate constants of OHmediated indirect photolysis - advances for oxygenated compounds through a molecular orbital HF/6-31G** approach. Theor. Chem. Acc. 127: Fjodorova N, Vracko M, Tušar M, Jezierska A, Novic M, Kühne R, Schüürmann G Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses. Mol. Divers. 14: Meinert C, Schymanski E, Küster E, Kühne R, Schüürmann G, Brack W Application of preparative capillary gas chromatography (pcgc), automated structure generation and mutagenicity prediction to improve effect-directed analysis of genotoxicants in a contaminated groundwater. ESPR - Environ. Sci. & Pollut. Res. 17: Thalheim T, Vollmer A, Ebert R-U, Kühne R, Schüürmann G Tautomer identification and tautomer structure generation based on the InChI code. J. Chem. Inf. Model. 50: Yu H, Kühne R, Ebert R-U, Schüürmann G Comparative analysis of QSAR models for predicting pk a of organic oxygen acids and nitrogen bases from molecular structure. J. Chem. Inf. Model. 50: Kühne R, Ebert R-U, Schüürmann G Chemical domain of QSAR models from atomcentered fragments. J. Chem. Inf. Model. 49: Schwöbel J, Ebert R-U, Kühne R, Schüürmann G Prediction of the intrinsic hydrogen bond acceptor strength of chemical substances from molecular structure. J. Phys. Chem. A. 113: Schwöbel J, Ebert R-U, Kühne R, Schüürmann G Modelling the H bond donor strength of - OH, -NH, and -CH sites by local molecular parameters. J. Comput. Chem. 30: Schwöbel J, Ebert R-U, Kühne R, Schüürmann G Prediction of the intrinsic hydrogen bond acceptor strength of organic compounds by local molecular parameters. J. Chem. Inf. Model. 49: Wang B, Chen J, Li X, Chen L, Zhu M, Yu H, Kühne R, Schüürmann G Estimation of soil organic carbon normalized sorption coefficient (K oc ) using least squares-support vector machine. QSAR Comb. Sci. 28: Böhnhardt A, Kühne R, Ebert R-U, Schüürmann G Indirect photolysis of organic compounds prediction of OH reaction rate constants through molecular orbital calculations. J. Phys. Chem. A. 112: Schüürmann G, Ebert R-U, Chen J, Wang B, Kühne R External validation and prediction employing the predictive squared correlation coefficient - test set activity mean vs training set activity mean. J. Chem. Inf. Model. 48: Kühne R, Ebert R-U, Schüürmann G Estimation of compartmental half-lives of organic compounds - structural similarity versus EPI-Suite. QSAR Comb. Sci. 26:

4 von der Ohe PC, Kühne R, Ebert R-U, Schüürmann G Comment on "Discriminating toxicant classes by mode of action: 3. Substructure indicators" (M. Nendza, M. Müller, SAR QSAR Environ. Res., 18, 155 (2007)). SAR QSAR Environ. Res. 18: Ahlers J, Riedhammer C, Vogliano M, Ebert R-U, Kühne R, Schüürmann G Acute/chronic ratios in aquatic toxicity - variation across trophic levels and relationship with chemical structure. Environ. Toxicol. Chem. 25: Kühne R, Ebert R-U, Schüürmann G Model selection based on structural similarity method description and application to water solubility prediction. J. Chem. Inf. Model. 46: Schüürmann G, Ebert R-U, Kühne R Prediction of physicochemical properties of organic compounds from 2D molecular structure - Fragment methods vs. LFER models. Chimia. 60: Schüürmann G, Ebert R-U, Kühne R Prediction of the sorption of organic compounds into soil organic matter from molecular structure. Environ. Sci. Technol. 40: Wenzel K-D, Hubert A, Weissflog L, Kühne R, Popp P, Kindler A, Schüürmann G Influence of different emission sources on atmospheric organochlorine patterns in Germany. Atmos. Environ. 40: Kühne R, Ebert R-U, Schüürmann G Prediction of the temperature dependency of Henry's Law constant from chemical structure. Environ. Sci. Technol. 39: von der Ohe PC, Kühne R, Ebert R-U, Altenburger R, Liess M, Schüürmann G Structural alerts - a new classification model to discriminate excess toxicity from narcotic effect levels of organic compounds in the acute daphnid assay. Chem. Res. Toxicol. 18: Suzuki T, Yoshida K, Onizuka H, Iwai Y, Aray Y, Aptula AO, Kühne R, Ebert R-U, Schüürmann G Categorical modeling of the flow pattern of liquid organic compounds between blade electrodes using semiempirical and ab initio quantum chemical descriptors. Croat. Chem. Acta. 77: Aptula AO, Kühne R, Ebert R-U, Cronin MTD, Netzeva TI, Schüürmann G Modeling discrimination between antibacterial and non-antibacterial activity based on 3D molecular descriptors. QSAR Comb. Sci. 22: Schüürmann G, Aptula AO, Kühne R, Ebert R-U Stepwise discrimination between four modes of toxic action of phenols in the tetrahymena pyriformis assay. Chem. Res. Toxicol. 16: Aptula AO, Netzeva TI, Valkova IV, Cronin MTD, Schultz TW, Kühne R, Schüürmann G Multivariate discrimination between modes of toxic action of phenols. Quant. Struct. -Act. Relat. 21: Breitkopf C, Kühne R, Schüürmann G Dependence of multimedia level-iii partitioning and residence times of compounds on physicochemical properties and system parameters of water-rich and water-poor environments. Environ. Toxicol. Chem. 19:

5 Manz M, Weißflog L, Kühne R, Schüürmann G Ecotoxicological hazard and risk assessment of heavy metal contents in agricultural soils of Central Germany. Ecotox. Environ. Saf. 42: Kühne R, Ebert R-U, Schüürmann G Estimation of vapour pressures for hydrocarbons and halogenated hydrocarbons from chemical structure by a neural network. Chemosphere 34: Kühne R, Breitkopf C, Schüürmann G Error propagation in fugacity level-iii models in the case of uncertain physicochemical compound properties. Environ. Toxicol. Chem. 16: Kühne R, Ebert R-U, Kleint F, Schmidt G, Schüürmann G Group contribution methods to estimate water solubility of organic chemicals. Chemosphere 30: Schüürmann G, Schädlich G, Kühne R Ökotoxikologische Risikoanalyse der Cadmium- Belastung im Ackerboden der Industrieregion Leipzig-Halle. UWSF - Z. Umweltchem. Ökotox. 6: 3-4. Schüürmann G, Kühne R, Ebert R-U, Kleint F Multivariate error analysis of increment methods for calculating the octanol/water-partition coefficient. Fresenius Environ. Bull. 4: Weißflog L, Rolle W, Wenzel K-D, Kühne R, Schüürmann G Ökologische Situation der Region Leipzig-Halle. II. Modellierung der Partikelgröße der Flugstäube. UWSF - Z. Umweltchem. Ökotox. 6: Kühne R, Rothenbacher C, Herth P, Schüürmann G Group contribution methods for physicochemical properties of compounds. In: Jochum C (ed) Software Development in Chemistry 8 Gesellschaft Deutscher Chemiker, Frankfurt (D), pp Wenzel K-D, Kühne R, Weißflog L, Schüürmann G Uptake of airborne semivolatile organochloro compounds in pine needles. In: Flousek J, Robert GCS (eds) Krkonose National Park Administration, Vrchlabí (CZ), pp Kühne R, Kleint F, Ebert R-U, Schüürmann G Calculation of compound properties using experimental data from sufficiently similar chemicals. In: Gasteiger J (ed) Software Development in Chemistry 10 PROserv Springer Produktionsgesellschaft, Berlin (D), pp Kühne R, Ebert R-U, Kleint F, Schüürmann G Estimation of Henry's law constants at varying temperatures. In: Alef K, Brandt J, Fiedler H, Hauthal W, Hutzinger O, Mackay D, Matthies M, Morgan K, Newland L, Robitaille H, Schlummer M, Schüürmann G, Voigt K (eds), Vol. 12. Eco-Informa Press, Bayreuth (D), pp Schüürmann G, Kühne R, Kleint F, Ebert R-U, Rothenbacher C, Herth P A software system for automatic chemical property estimation from molecular structure. In: Chen F, Schüürmann G (eds) Quantitative Structure-Activity Relationships in Environmental Sciences - VII 7. SETAC Press, Pensacola (FL, USA), pp Schüürmann G, Ebert R-U, Nendza M, Dearden JC, Paschke A, Kühne R Predicting faterelated physicochemical properties. In: van Leeuwen K, Vermeire T (eds) Risk Assessment of Chemicals. An Introduction. Springer Science, Dordrecht (NL), pp

6 Schüürmann G, Aptula AO, Ebert R-U, Kühne R Klassifizierung von Phenolderivaten nach Toxizitätsmechanismen Struktur-Wirkungs-Modell für Schadeffekte im Ciliaten-Assay Tetrahymena pyriformis. GDCh Mitteilungen der Fachgruppe Umweltchemie und Ökotoxikologie 9:4-5,23. Articles in Books and Conference Proceedings Schüürmann G, Ebert R-U, Nendza M, Dearden JC, Paschke A, Kühne R Predicting faterelated physicochemical properties. In: van Leeuwen K, Vermeire T (eds) Risk Assessment of Chemicals. An Introduction. Springer Science, Dordrecht (NL), pp Kühne R, Ebert R-U, Kleint F, Schüürmann G Estimation of Henry's law constants at varying temperatures. In: Alef K, Brandt J, Fiedler H, Hauthal W, Hutzinger O, Mackay D, Matthies M, Morgan K, Newland L, Robitaille H, Schlummer M, Schüürmann G, Voigt K (eds), Vol. 12. Eco-Informa Press, Bayreuth (D), pp Schüürmann G, Kühne R, Kleint F, Ebert R-U, Rothenbacher C, Herth P A software system for automatic chemical property estimation from molecular structure. In: Chen F, Schüürmann G (eds) Quantitative Structure-Activity Relationships in Environmental Sciences - VII 7. SETAC Press, Pensacola (FL, USA), pp Kühne R, Kleint F, Ebert R-U, Schüürmann G Calculation of compound properties using experimental data from sufficiently similar chemicals. In: Gasteiger J (ed) Software Development in Chemistry 10 PROserv Springer Produktionsgesellschaft, Berlin (D), pp Wenzel K-D, Kühne R, Weißflog L, Schüürmann G Uptake of airborne semivolatile organochloro compounds in pine needles. In: Flousek J, Robert GCS (eds) Krkonose National Park Administration, Vrchlabí (CZ), pp Kühne R, Rothenbacher C, Herth P, Schüürmann G Group contribution methods for physicochemical properties of compounds. In: Jochum C (ed) Software Development in Chemistry 8 Gesellschaft Deutscher Chemiker, Frankfurt (D), pp Schüürmann G, Aptula AO, Ebert R-U, Kühne R Klassifizierung von Phenolderivaten nach Toxizitätsmechanismen Struktur-Wirkungs-Modell für Schadeffekte im Ciliaten-Assay Tetrahymena pyriformis. GDCh Mitteilungen der Fachgruppe Umweltchemie und Ökotoxikologie 9:4-5,23. Articles in Journals without Peer Review Schüürmann G, Ebert R-U, Escher S, Mangelsdorf I, Kühne R Applicability domain of TTC (Threshold of Toxicological Concern) schemes - A conceptual approach. Toxicol. Lett. 189: S11. Schüürmann G, Aptula AO, Ebert R-U, Kühne R Klassifizierung von Phenolderivaten nach

7 Toxizitätsmechanismen Struktur-Wirkungs-Modell für Schadeffekte im Ciliaten-Assay Tetrahymena pyriformis. GDCh Mitteilungen der Fachgruppe Umweltchemie und Ökotoxikologie 9:4-5,23.

RSC Publishing. Principles and Applications. In Silico Toxicology. Liverpool John Moores University, Liverpool, Edited by

RSC Publishing. Principles and Applications. In Silico Toxicology. Liverpool John Moores University, Liverpool, Edited by In Silico Toxicology Principles and Applications Edited by Mark T. D. Cronin and Judith C. Madden Liverpool John Moores University, Liverpool, UK RSC Publishing Contents Chapter 1 In Silico Toxicology