2025 (1)

• Ulrich, N., Voigt, K., Kudria, A., Böhme, A., Ebert, R.-U. (2025):
  Prediction of the water solubility by a graph convolutional-based neural network on a highly curated dataset
  J. Cheminformatics 17 , art. 55
  10.1186/s13321-025-01000-9

2024 (1)

• Manjarrés-López, D.P., Montemurro, N., Ulrich, N., Ebert, R.-U., Jahnke, A., Pérez, S. (2024):
  Assessment, distribution, and ecological risk of contaminants of emerging concern in a surface water-sediment-fish system impacted by wastewater
  Sci. Total Environ. 935 , art. 173358
  10.1016/j.scitotenv.2024.173358

2023 (2)

• Ebert, R.-U., Kühne, R., Schüürmann, G. (2023):
  Henry’s law constant─A general-purpose fragment model to predict log K_aw from molecular structure
  Environ. Sci. Technol. 57 (1), 160 - 167
  10.1021/acs.est.2c05623
• Ebert, R.-U., Kühne, R., Schüürmann, G. (2023):
  Octanol/air partition coefficient - A general-purpose fragment model to predict log K_oa from molecular structure
  Environ. Sci. Technol. 57 (2), 976 - 984
  10.1021/acs.est.2c06170

2020 (2)

• Schüürmann, G., Hillebrand, M., Kühne, R., Ebert, R.U. (2020):
  Structural alerts for predicting skin sensitization - In silico model derived from a data Set of 1982 organic compounds
  Naunyn-Schmiedebergs Arch. Pharmacol. 393 (Suppl. 1), 22 - 22
  10.1007/s00210-020-01828-y
• Schüürmann, G., Kühne, R., Ebert, R.U. (2020):
  Read-across prediction of mutagenicity in silico model derived from a data set of 7719 organic compounds
  Naunyn-Schmiedebergs Arch. Pharmacol. 393 (Suppl. 1), 54 - 54
  10.1007/s00210-020-01828-y

2016 (2)

• Schüürmann, G., Ebert, R.-U., Tluczkiewicz, I., Escher, S.E., Kühne, R. (2016):
  Inhalation threshold of toxicological concern (TTC) — structural alerts discriminate high from low repeated-dose inhalation toxicity
  Environ. Int. 88 , 123 - 132
  10.1016/j.envint.2015.12.005
• Tluczkiewicz, I., Kühne, R., Ebert, R.-U., Batke, M., Schüürmann, G., Mangelsdorf, I., Escher, S.E. (2016):
  Inhalation TTC values: A new integrative grouping approach considering structural, toxicological and mechanistic features
  Regul. Toxicol. Pharmacol. 78 , 8 - 23
  10.1016/j.yrtph.2016.03.022

2015 (1)

• 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
  10.1016/j.chemosphere.2014.06.004

2015 (1)

• 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
  10.1016/j.chemosphere.2014.06.004

2013 (2)

• Escher, S., Tluczkiewicz, I., Kühne, R., Ebert, R.-U., Schüürmann, G., Mangelsdorf, I. (2013):
  TTC: A new concept for inhalation exposure
  Toxicol. Lett. 221 (Suppl.), S230 - S230
  10.1016/j.toxlet.2013.05.557
• Kühne, R., Ebert, R.-U., von der Ohe, P.C., 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 (1), 108 - 120
  10.1002/minf.201200085

2011 (4)

• Schüürmann, G., Ebert, R.-U., Kühne, R. (2011):
  Quantitative read-across for predicting the acute fish toxicity of organic compounds
  Environ. Sci. Technol. 45 (10), 4616 - 4622
  10.1021/es200361r
• Schwöbel, J., Ebert, R.-U., Kühne, R., Schüürmann, G. (2011):
  Prediction models for the Abraham hydrogen bond donor strength: comparison of semi-empirical, ab initio, and DFT methods
  J. Phys. Org. Chem. 24 (11), 1072 - 1080
  10.1002/poc.1834
• von der Ohe, P.C., Dulio, V., Slobodnik, J., de Deckere, E., Kühne, R., Ebert, R.U., Ginebreda, A., De Cooman, W., Schüürmann, G., Brack, W. (2011):
  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 (11), 2064 - 2077
  10.1016/j.scitotenv.2011.01.054
• Yu, H., Kühne, R., Ebert, R.-U., Schüürmann, G. (2011):
  Prediction of the dissociation constant pK_a of organic acids from local molecular parameters of their electronic ground state
  J. Chem Inf. Model. 51 (9), 2336 - 2344
  10.1021/ci200233s

2010 (3)

• Böhnhardt, A., Kühne, R., Ebert, R.-U., Schüürmann, G. (2010):
  Predicting rate constants of OH-mediated indirect photolysis - advances for oxygenated compounds through a molecular orbital HF/6-31G** approach
  Theor. Chem. Acc. 127 (4), 355 - 367
  10.1007/s00214-009-0724-8
• Thalheim, T., Vollmer, A., Ebert, R.-U., Kühne, R., Schüürmann, G. (2010):
  Tautomer identification and tautomer structure generation based on the InChI code
  J. Chem Inf. Model. 50 (7), 1223 - 1232
  10.1021/ci1001179
• Yu, H., Kühne, R., Ebert, R.-U., Schüürmann, G. (2010):
  Comparative analysis of QSAR models for predicting pKa of organic oxygen acids and nitrogen bases from molecular structure
  J. Chem Inf. Model. 50 (11), 1949 - 1960
  10.1021/ci100306k

2009 (5)

• Kühne, R., Ebert, R.-U., Schüürmann, G. (2009):
  Chemical domain of QSAR models from atom-centered fragments
  J. Chem Inf. Model. 49 (12), 2660 - 2669
  10.1021/ci900313u
• Schüürmann, G., Ebert, R.-U., Escher, S., Mangelsdorf, I., Kühne, R. (2009):
  Applicability domain of TTC (Threshold of Toxicological Concern) schemes-A conceptual approach
  Toxicol. Lett. 189 (Suppl. 1), S11 - S11
  10.1016/j.toxlet.2009.06.164
• Schwöbel, J., Ebert, R.-U., Kühne, R., Schüürmann, G. (2009):
  Prediction of the intrinsic hydrogen bond acceptor strength of organic compounds by local molecular parameters
  J. Chem Inf. Model. 49 (4), 956 - 962
  10.1021/ci900040z
• Schwöbel, J., Ebert, R.-U., Kühne, R., Schüürmann, G. (2009):
  Prediction of the intrinsic hydrogen bond acceptor strength of chemical substances from molecular structure
  J. Phys. Chem. A 113 (37), 10104 - 10112
  10.1021/jp904812b
• Schwöbel, J., Ebert, R.-U., Kühne, R., Schüürmann, G. (2009):
  Modeling the H bond donor strength of —OH, —NH, and —CH sites by local molecular parameters
  J. Comput. Chem. 30 (9), 1454 - 1464
  10.1002/jcc.21166

2008 (2)

• Böhnhardt, A., Kühne, R., Ebert, R.U., Schüürmann, G. (2008):
  Indirect photolysis of organic compounds - prediction of OH reaction rate constants through molecular orbital calculations
  J. Phys. Chem. A 112 (45), 11391 - 11399
  10.1021/jp8052218
• Schüürmann, G., Ebert, R.U., Chen, J., Wang, B., Kühne, R. (2008):
  External validation and prediction employing the predictive squared correlation coefficient - test set activity means vs training set activity mean
  J. Chem Inf. Model. 48 (11), 2140 - 2145
  10.1021/ci800253u

2007 (3)

• Kühne, R., Ebert, R.U., Schüürmann, G. (2007):
  Estimation of compartmental half-lives of organic compounds - structural similarity versus EPI-Suite
  QSAR Comb. Sci. 26 (4), 542 - 549
  10.1002/qsar.200610121
• Schüürmann, G., Ebert, R.U., Nendza, M., Dearden, J.C., Paschke, A., Kühne, R. (2007):
  Predicting fate-related physicochemical properties
  In: van Leeuwen, C.J., Vermeire, T.G. (eds.)
  Risk assessment of chemicals: an introduction
  Springer, Dordrecht, p. 375 - 426
• von der Ohe, P.C., Kühne, R., Ebert, R.U., Schüürmann, G. (2007):
  Comment on "Discriminating toxicant classes by mode of action: 3. Substructure indicators" (M. Nendza and M. Müller, SAR QSAR Environ. Res. 18 155 (2007))
  SAR QSAR Environ. Res. 18 (7-8), 621 - 624
  10.1080/10629360701698571

2006 (4)

• Ahlers, J., Riedhammer, C., Vogliano, M., Ebert, R.U., Kühne, R., Schüürmann, G. (2006):
  Acute to chronic ratios in aquatic toxicity - variation across trophic levels and relationship with chemical structure
  Environ. Toxicol. Chem. 25 (11), 2937 - 2945
  10.1897/05-701R.1
• Kühne, R., Ebert, R.U., Schüürmann, G. (2006):
  Model selection based on structural similarity - method description and application to water solubility prediction
  J. Chem Inf. Model. 46 (2), 636 - 641
  10.1021/ci0503762
• Schüürmann, G., Ebert, R.-U., Kühne, R. (2006):
  Prediction of the sorption of organic compounds into soil organic matter from molecular structure
  Environ. Sci. Technol. 40 (22), 7005 - 7011
  10.1021/es060152f
• Schüürmann, G., Ebert, R.U., Kühne, R. (2006):
  Prediction of physicochemical properties of organic compounds from 2D molecular structure - fragment methods vs. LFER models
  Chimia 60 (10), 691 - 698
  10.2533/chimia.2006.691

2005 (2)

• Kühne, R., Ebert, R.-U., Schüürmann, G. (2005):
  Prediction of the temperature dependency of Henry's law constant from chemical structure
  Environ. Sci. Technol. 39 (17), 6705 - 6711
  10.1021/es050527h
• von der Ohe, P.C., Kühne, R., Ebert, R.U., Altenburger, R., Liess, M., Schüürmann, G. (2005):
  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 (3), 536 - 555
  10.1021/tx0497954

2004 (1)

• Suzuki, A., Yoshida, K., Onizuka, H., Iwai, Y., Arai, Y., Aptula, A.O., Kühne, R., Ebert, R.U., Schüürmann, G. (2004):
  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 (1-2), 377 - 389

2003 (3)

• Aptula, A.O., Kühne, R., Ebert, R.U., Cronin, M.T.D., Netzeva, T.I., Schüürmann, G. (2003):
  Modeling discrimination between antibacterial and non-antibacterial activity based on 3D molecular descriptors
  QSAR Comb. Sci. 22 (1), 113 - 128
  10.1002/qsar.200390001
• Schüürmann, G., Aptula, A.O., Kühne, R., Ebert, R.-U. (2003):
  Klassifizierung von Phenolderivaten nach Toxizitätsmechanismen - Struktur-Wirkungs-Modell für Schadeffekte im Ciliaten-Assay Tetrahymena pyriformis
  Mitteilungen der Fachgruppe Umweltchemie und Ökotoxikologie / Gesellschaft Deutscher Chemiker 9 (4), 4 - 5, 23
• Schüürmann, G., Aptula, A.O., Kühne, R., Ebert, R.U. (2003):
  Stepwise discrimination between four modes of toxic action of phenols in the Tetrahymena pyriformis assay
  Chem. Res. Toxicol. 16 (8), 974 - 987
  10.1021/tx0340504

2001 (1)

• Suzuki, T., Ebert, R.U., Schüürmann, G. (2001):
  Application of neural networks to modeling and estimating temperature-dependent liquid viscosity of organic compounds
  J. Chem. Inf. Comp. Sci. 41 (3), 776 - 790
  10.1021/ci000154y

1997 (4)

• Kühne, R., Ebert, R.U., Kleint, F., Schüürmann, G. (1997):
  Estimation of Henry's law constant at varying temperatures from chemical structure
  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.)
  Information and communication in environmental and health issues: Proceedings of ECO-INFORMA '97, Neuherberg, October 6-9, 1997
  Eco-Informa Vol. 12
  Eco-Informa Press, Bayreuth, p. 464 - 469
• Kühne, R., Ebert, R.U., Schüürmann, G. (1997):
  Estimation of vapour pressures for hydrocarbons and halogenated hydrocarbons from chemical structure by a neural network
  Chemosphere 34 (4), 671 - 686
  10.1016/S0045-6535(97)00460-8
• Schüürmann, G., Kühne, R., Kleint, F., Ebert, R.-U., Rothenbacher, C., Herth, P. (1997):
  A software system for automatic chemical property estimation from molecular structure
  In: Chen, F., Schüürmann, G. (eds.)
  Quantitative structure-activity relationships in environmental sciences. Proceedings of QSAR '96, 24-28 June 1996, Elsinore, Denmark
  SETAC Special Publications Series 7
  Society of Environmental Toxicology and Chemistry (SETAC), Pensacola, FL, 93 - 114
• Suzuki, T., Ebert, R.U., Schüürmann, G. (1997):
  Development of both linear and nonlinear methods to predict the liquid viscosity at 20 degrees C of organic compounds
  J. Chem. Inf. Comp. Sci. 37 (6), 1122 - 1128
  10.1021/ci9704468

1996 (1)

• Kühne, R., Kleint, F., Ebert, R.-U., Schüürmann, G. (1996):
  Calculation of compound properties using experimental data from sufficiently similar chemicals
  In: Gasteiger, J. (ed.)
  Software-Entwicklung in der Chemie 10: Proceedings of the 10th Workshop "Computer in Chemistry", Hochfilzen, Tirol, November 19 - 21, 1995 = Software Development in Chemistry 10
  Gesellschaft Deutscher Chemiker (GDCh), Frankfurt/Main, p. 125 - 134

1995 (2)

• Kühne, R., Ebert, R.-U., Kleint, F., Schmidt, G., Schüürmann, G. (1995):
  Group contribution methods to estimate water solubility of organic chemicals
  Chemosphere 30 (11), 2061 - 2077
  10.1016/0045-6535(95)00084-L
• Schüürmann, G., Kühne, R., Ebert, R.-U., Kleint, F. (1995):
  Multivariate error analysis of increment methods for calculating the octanol/water-partition coefficient
  Fresenius Environ. Bull. 4 (1), 13 - 18