OSIRIS Publications
Publications in Peer Reviewed Journals
2016
Junker T, Coors A, Schüürmann G 2016. Development and application of screening tools for biodegradation in water-sediment systems and soil. Sci. Total Environ. 544: 1020-1030. 
DOI: 10.1016/j.scitotenv.2015.11.146Full-text download for free until February 27, 2016
2015
Thalheim T, Wagner B, Kühne R, Middendorf M, Schüürmann G 2015. A Branch-and-Bound approach for tautomer enumeration. Mol. Inf. 34 (5): 263-275. DOI: 10.1002/minf.201400128
2014
Lombardo A, Roncaglioni A, Benfentati 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
2013
Batke M, Aldenberg T, Escher S, Mangelsdorf I 2013. Relevance of non-guideline studies for risk assessment: The coverage model based on most frequent targets in repeated dose toxicity studies. Toxicol. Lett. 218 (3): 293–298. DOI: 10.1016/j.toxlet.2012.09.002
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 (2): 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 (2): 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 (1): 108-120. DOI: 10.1002/minf.201200085
Mons MN, Heringa MB, van Genderen J, Puijker LM, Brand W, van Leeuwen CJ, Stoks P, van der Hoek JP, van der Kooij D 2013. Use of the Threshold of Toxicological Concern (TTC) approach for deriving target values for drinking water contaminants. Wat. Res. 47 (4): 1666-1678. DOI: 10.1016/j.watres.2012.12.025
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 (6): 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 (1): 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 (3): 301-314. DOI: 10.1016/j.yrtph.2013.05.007
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 (2): 146–156. DOI: 10.1016/j.yrtph.2013.06.003
Schmidt SN, Holmstrup M, Smith KEC, Mayer P. 2013. Passive dosing of PAH mixtures to terrestrial springtails – linking mixture toxicity to chemical activities, equilibrium lipid concentrations, and toxic units. Environ. Sci. Technol. 47 (13): 7020−7027. DOI: 10.1021/es3047813
Schmidt SN, Smith KEC, Holmstrup M, Mayer P 2013. Uptake and toxicity of polycyclic aromatic hydrocarbons in terrestrial springtails - studying bioconcentration kinetics and linking toxicity to chemical activity. Environ. Toxicol. Chem. 32 (2): 361–369. DOI: 10.1002/etc.2051
Smith KEC, Heringa MB, Uytewaal M, Mayer B 2013. The dosing determines mutagenicity of hydrophobic compounds in the Ames II assay with metabolic transformation: Passive dosing versus solvent spiking. Mutat. Res. 750 (1-2): 12-18. DOI: 10.1016/j.mrgentox.2012.07.006
Smith KEC, Schmidt SN, Dom N, Blust R, Holmstrup M, Mayer B 2013. Baseline toxic mixtures of non-toxic Chemicals: "Solubility addition" increases exposure for solid hydrophobic chemicals. Environ. Sci. Technol. 47 (4): 2026-2033. DOI: 10.1021/es3040472
Tluczkiewicz I, Batke M, Kroese D, Buist H, Aldenberg T, Pauné E, Grimm H, Kühne R, Schüürmann G, Mangelsdorf I, Escher SE 2012. The OSIRIS Weight of Evidence approach: ITS for the endpoint repeated-dose toxicity (RepDose ITS). Regul. Toxicol. Pharm. 67 (2): 157–169. DOI: 10.1016/j.yrtph.2013.02.004
Vermeire T, Aldenberg T, Buist H, Escher S, Mangelsdorf I, Pauné E, Rorije E, Kroese D 2013. OSIRIS, a quest for proof of principle for integrated testing strategies of chemicals for four human health endpoints. Regul. Toxicol. Pharm. 67 (2): 136–145. DOI: 10.1016/j.yrtph.2013.01.007
2012
Adolfsson-Ericia M, Åkerman G, Jahnke A, Mayer P, McLachlan MS 2012. A flow-through passive dosing system for continuously supplying aqueous solutions of hydrophobic chemicals to bioconcentration and aquatic toxicity tests. Chemosphere. 86 (6): 593-599. DOI: 10.1016/j.chemosphere.2011.10.024
Blaschke U, Eismann K, Böhme A, Paschke A, Schüürmann G 2012. Structural alerts for the excess toxicity of acrylates, methacrylates and propiolates derived from their short-term and long-term bacterial toxicity. Chem. Res. Toxicol. 25 (1): 170-180. DOI: 10.1021/tx200395k
Fernández A, Lombardo A, Rallo R, Roncaglioni A, Giralt F, Benfenati E 2012. Quantitative consensus of bioaccumulation models for integrated testing strategies. Environ. Int. 45: 51-58. DOI: 10.1016/j.envint.2012.03.004
Gouliarmou V, Smith KEC, de Jonge LW, Mayer P 2012. Measuring speciation of hydrophobic organic chemicals at controlled freely dissolved concentrations without phase separation. Anal. Chem. 84 (3): 1601-1608. DOI: 10.1021/ac2028497
Ji L, Schüürmann G 2012. Computational evidence for α-nitrosamino radical as initial metabolite for both the P450 dealkylation and denitrosation of carcinogenic nitrosamines. J. Phys. Chem. B. 116 (2): 903-912. DOI: 10.1021/jp206570n
Przybylak KR, Madden JC, Cronin MTD, Hewitt M 2012. Assessing toxicological data quality: basic principles, existing schemes and current limitations. SAR QSAR Environ. Res. 23(5-6): 435-459. DOI: 10.1080/1062936X.2012.664825
Rojo-Nieto E, Smith KEC, Perales JA, Mayer P 2012. Recreating the seawater mixture composition of HOCs in toxicity tests with Artemia franciscana by passive dosing. Aquat. Toxicol. 120-121: 27–34. DOI: 10.1016/j.aquatox.2012.04.006
Strempel S, Scheringer M, Ng CA, Hungerbühler K 2012. Screening for PBT chemicals among the “existing” and “new” chemicals of the EU. Environ. Sci. Technol. 46(11): 5680–5687. DOI: 10.1021/es3002713
Thaens T, Heinzelmann D, Böhme A, Paschke A, Schüürmann G 2012. Chemoassay screening of DNA-reactive mutagenicity with 4-(4-nitrobenzyl)pyridine - Application to epoxides, oxetanes, and sulfur heterocycles. Chem. Res. Toxicol. 25(10): 2092–2102. DOI: 10.1021/tx3001412
2011
Aruoja V, Sihtmäe M, Dubourguier H-C, Kahru A 2011. Toxicity of 58 substituted anilines and phenols to algae Pseudokirchneriella subcapitata and bacteria Vibrio fischeri: Comparison with published data and QSARs. Chemosphere. 84 (10): 1310-1320, DOI: 10.1016/j.chemosphere.2011.05.023
Benfenati E, Toropov AA, Toropova AP, Manganaro A, Gonella Diaza R 2011. CORAL software: QSAR for anticancer agents. Chem. Biol. Drug Des. 77 (6): 471-476, DOI: 10.1111/j.1747-0285.2011.01117.x
Benigni R, Bossa C 2011. Alternative strategies for carcinogenicity assessment: an efficient and simplified approach based on in vitro mutagenicity and cell transformation assays. Mutagenesis 26 (3): 455-460, DOI: 10.1093/mutage/ger004
Dom N, Nobels I, Knapen D, Blust R 2011. Bacterial gene profiling assay applied as an alternative method for mode of action classification: Pilot study using chlorinated anilines. Environ. Toxicol. Chem. 30: Vol 30 (5), 1059-1068, DOI: 10.1002/etc.476
Engraff M, Solere C, Smith KEC, Mayer P, Dahllöf I 2011. Aquatic toxicity of PAHs and PAH mixtures at saturation to benthic amphipods: linking toxic effects to chemical activity. Aquat. Toxicol.. 102 (3-4): 142-149, DOI: 10.1016/j.aquatox.2011.01.009
Enoch SJ, Ellison CM, Schultz TW, Cronin MTD 2011. A review of the electrophilic reaction chemistry involved in covalent protein binding relevant to toxicity. Crit. Rev. Toxicol. 41: 783-802, DOI: 10.3109/10408444.2011.598141
Franco A, Hauschild M, Jolliet O, Trapp S 2011. Atmospheric fate of non-volatile and ionizable compounds. Chemosphere 85 (8): 1353-1359, DOI: 10.1016/j.chemosphere.2011.07.056
Hewitt M, Cronin MTD, Rowe PH, Schultz TW 2011. Repeatability analysis of the Tetrahymena pyriformis population growth impairment assay. SAR QSAR Environ. Res. 22: 621-637, DOI: 10.1080/1062936X.2011.604100
Hollander A, Bruinen de Bruin Y, Vonk A, Vermeire T, van de Meent D 2011. Exposure based waiving in environmental risk assessment: a tiered approach. Hum. Ecol. Risk Assess.. 17 (6): 1173-1192, DOI: 10.1080/10807039.2011.618380.
Jahnke A, Mayer P, Adolfsson-Erici M, McLachlan MS 2011. Equilibrium sampling of environmental pollutants in fish - comparison with lipid-normalized concentrations and homogenization effects on chemical activity. Environ. Toxicol. Chem. 30 (7): 1515-1521, DOI: 10.1002/etc.534
Janssens TKS, Giesen D, Mariën J, van Straalen NM, van Gestel CAM, Roelofs D 2011. Narcotic mechanims of acute toxicity of chlorinated anilines in Folsomia candida revealed by gene expression analysis. Environ. Int. 37: 929-939, DOI: 10.1016/j.envint.2011.03.012
Jaworska J, Harol A, Kern P, Gerberick F 2011. Integrating non-animal test information into an adaptive testing strategy – skin sensitization proof of concept phase. Altex 28: 183-197. http://www.altex.ch/en/index.html?id=50&iid=127&aid=3
Kupczewska-Dobecka M, Czerczak S, Jakubowski M 2011: Evaluation of the TRA-ECETOC model for inhalation workplace exposure to different organic solvents for selected process categories. Int. J. Occup. Med. Env. 24 (2): 208-217, DOI: 10.2478/s13382-011-0021-3
Kurvet I, Ivask A, Bondarenko O, Sihtmäe M, Kahru A. 2011. LuxCDABE - Transformed constitutively bioluminescent Escherichia coli for toxicity screening: comparison with naturally luminous Vibrio fischeri. Sensors. 11: 7865-7878, DOI: 10.3390/s110807865
Liu H, Surawanvijit S, Rallo R, Orkoulas G, Cohen Y 2011. Analysis of nanoparticle agglomeration in aqueous suspensions via constant-number Monte Carlo simulation. Environ. Sci. Technol. 45 (21): 9284-9292, DOI: 10.1021/es202134p
Liu R, Rallo R, George S, Ji Z, Nair S, Nel AE, Cohen Y 2011. Classification nano-SAR development for cytotoxicity of metal oxide nanoparticles. SMALL. 7 (8): 1118-1126, DOI: 10.1002/smll.201002366
McLachlan M, Czub G, MacLoad M, Arnot JA 2011. Bioaccumulation of organic contaminants in humans: a multimedia perspective and the importance of biotransformation. Environ. Sci. Technol. 45 (1): 197–202, DOI: 10.1021/es101000w
Mulliner D, Wondrousch D, Schüürmann G 2011. Predicting Michael-acceptor reactivity and toxicity through quantum chemical transition-state calculations. Org. Biomol. Chem. 9 (24): 8400-8412, DOI: 10.1039/C1OB06065A
Nendza M, Herbst T 2011. Screening for low aquatic bioaccumulation (2): physico-chemical constraints. SAR QSAR Environ. Res. 22 (3-4): 351-364, DOI: 10.1080/1062936X.2011.569896
Ng CA, Scheringer M, Fenner K, Hungerbuhler K 2011. A framework for evaluating the contribution of transformation products to chemical persistence in the environment. Environ. Sci. Technol. 45 (1): 111–117, DOI: 10.1021/es1010237
Przybylak KR, Cronin MTD 2011. In silico studies of the relationship between chemical structure and drug induced phospholipidosis. Mol. Inf.. 30: 415–429, DOI: 10.1002/minf.201000164
Rallo R, France B, Liu R, Nair S, George S, Damoiseaux R, Giralt F, Nel A, Bradley K, Cohen Y 2011. Self-organizing map analysis of toxicity-related cell signaling pathways for metal and metal oxide nanoparticles. Environ. Sci. Technol. 45: 1695-1702, DOI: 10.1021/es103606x
Rendal C, Kusk KO, Trapp S 2011. The effect of pH on the uptake and toxicity of the bivalent weak base chloroquine tested on Salix viminalis and Daphnia magna. Environ. Toxicol. Chem. 30 (2): 354-359, DOI: 10.1002/etc.391
Schramm F, Müller A, Hammer H, Paschke A, Schüürmann G 2011. Epoxide and thiirane toxicity in vitro with the ciliates Tetrahymena pyriformis: structural alerts inicating excess toxicity. Environ. Sci. Technol. 45 (13): 5812-5819, DOI: 10.1021/es200081n
Schäfer RB, Pettigrove V, Rose G, Allinson G, Wightwick A, von der Ohe PC, Shimeta J, Kühne R, Kefford BJ 2011. Effects of pesticides monitored with three sampling methods in 24 sites on macroinvertebrates and microorganisms. Environ. Sci. Technol. 45 (4): 1665-1672, DOI: 10.1021/es103227q
Schäfer RB, von der Ohe PC, Kühne R, Schüürmann G, Liess M 2011. Occurrence and toxicity of 331 organic pollutants in large rivers of North Germany over a decade (1994 to 2004). Environ. Sci. Technol. 45 (14): 6167-6174, DOI: 10.1002/poc.1834
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, DOI: 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, DOI: 10.1002/poc.1834
Schwöbel JAH, Koleva YK, Enoch SJ, Bajot F, Hewitt M, Madden JC, Roberts DW, Schultz TW, Cronin MTD 2011. Measurement and estimation of electrophilic reactivity for predictive toxicology. Chem. Rev.. 111: 2562-2596, DOI: 10.1021/cr100098n
Toropov AA, Toropova AP, Martyanov SE, Benfenati E, Gini G, Leszczynska D, Leszczynski J 2011. Comparison of SMILES and molecular graphs as the representation of the molecularstructure for QSAR analysis for mutagenic potential of polyaromatic amines. Chemometr. Intell. Lab. Syst. 109 (1): 94-100, DOI: 10.1016/j.chemolab.2011.07.008
Toropov AA, Toropova AP, Lombardo A, Roncaglioni A, Benfenati E, Gini G 2011. CORAL: Building up the model for bioconcentration factor and defining it's applicability domain. Eur. J. Med. Chem. 46: 1400-1403, DOI: 10.1016/j.ejmech.2011.01.018
Toropova AP, Toropov AA, Benfenati E, Gini G 2011. Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: An unexpected good prediction based on a model that seems untrustworthy. Chemometr. Intell. Lab. Syst. 105 (2): 215-219, DOI: 10.1016/j.chemolab.2010.12.007
Toropova AP, Toropov AA, Benfenati E, Gini G, Leszczynska D, Leszczynski J 2011. CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats. J. Comput. Chem. 32 (12): 2727-2733, DOI: 10.1002/jcc.21848
Toropova AP, Toropov AA, Benfenati E, Gini G, Leszczynska D, Leszczynski J 2011. QSAR modeling of anxiolytic activity taking into account the presence of keto- and enol-tautomers by balance of correlations with ideal slopes. Cent. Eur. J. Chem. 9 (5): 846-854, DOI: 10.2478/s11532-011-0064-0
Toropova AP, Toropov AA, Gonella Diaza R, Benfenati E, Gini G 2011. Analysis of the co-evolutions of correlations as a tool for QSAR-modeling of carcinogenicity: an unexpected good prediction based on a model that seems untrustworthy. Cent. Eur. J. Chem. 2011 (9): 165-174, DOI: 10.2478/s11532-010-0135-7
Ulrich N, Schüürmann G, Brack W 2011. Linear Solvation Energy Relationships as classifiers in non-target analysis—A capillary liquid chromatography approach. J. Chromatogr. A. 1218 (45): 8192-8196, DOI:10.1016/j.chroma.2011.09.031
Undeman E, Czub G, McLachlan MS 2011 Modelling bioaccumulation in humans using poly-parameter linear free energy relationships (ppLFERs). Sci. Total Environ. 409: 1726-1731, DOI:10.1016/j.scitotenv.2011.01.044
Undeman E, McLachlan MS 2011. Assessing model uncertainty of bioaccumulation models by combining chemical space visualization with a process-based diagnostic approach. Environ. Sci. Technol. 45: 8429-8436, DOI: 10.1021/es2020346
Von der Ohe PC, Dulio V, De Deckere E, Slobodnik J, Kühne R, Ebert R-U, Schüürmann G, Brack W 2010. 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, DOI: 10.1016/j.scitotenv.2011.01.054
Yu H, Kühne R, Ebert R-U, Schüürmann G 2011. Prediction of the dissociation constant pKa of organic acids from local molecular parameters of their electronic ground state. J. Chem. Inf. Model. 51 (9): 2336-2344, DOI: 10.1021/ci200233s
2010
Benigni R, Bossa C, Giuliani A, Tcheremenskaia O 2010. Exploring in vitro/in vivo correlation: Lessons learned from analyzing phase I results of the US EPA's ToxCast project. J. Environ. Sci. Health C. 28(4): 272–286, DOI: 10.1080/10590501.2010.525781
Benigni R, Bossa C, Worth A 2010. Structural analysis and predictive value of the rodent in vivo micronucleus assay results. Mutagenesis. 25 (4): 335-341, DOI: 10.1093/mutage/geq010
Birch H, Gouliarmou V, Lutzhoft HCH, Mikkelsen PS, Mayer P 2010. Passive dosing to determine the speciation of hydrophobic organic chemicals in aqueous samples. Anal. Chem. 82 (3): 1142-1146, DOI: 10.1021/ac902378w
Blaschke U, Paschke A, Rensch I, Schüürmann G 2010. Acute and chronic toxicity toward the bacteria Vibrio fischeri of organic narcotics and epoxides - Structural alerts for epoxide excess toxicity. Chem. Res. Toxicol. 23 (12): 1936–1946, DOI: 10.1021/tx100298w
Böhme A, Thaens D, Schramm F, Paschke A, Schüürmann G 2010. Thiol reactivity and its impact on the ciliate toxicity of a,ß-unsaturated aldehydes, ketones, and esters. Chem. Res. Toxicol. 23 (12): 1905–1912, DOI: 10.1021/tx100226n
Böhnhardt A, Kühne R, Ebert R-U, Schüürmann G 2010. Predicting rate constants of OH radical reactions with organic substances: advances for oxygenated organics through a molecular orbita HF/6-31G** approach. Theor. Chem. Acc.127 (4): 355-367, DOI: 10.1007/s00214-009-0724-8
Cronin MTD 2010. Use of mode and mechanism of action information to support in silico prediction of ecotoxicity. Altex. 27, Special Issue: 269-274
Cronin MTD, Hewitt M, Enoch SJ, Madden JC 2010. Formation of mechanistic categories and local models to facilitate the prediction of toxicity. Altex. 27, Special Issue: 127-131
Dom N, Knapen D, Benoot D, Nobels I, Blust R 2010. Aquatic multi-species acute toxicity of (chlorinated) anilines: Experimental versus predicted data. Chemosphere. 81 (2): 177-186, DOI: 10.1016/j.chemosphere.2010.06.059
Escher SE, Tluczkiewicz I, Batke M, Bitsch A, Melber C, Kroese DE, Buist HE, Mangelsdorf I 2010. Evaluation of inhalation TTC values with the database RepDose. Regul. Toxicol. Pharmacol. 58 (2): 259-274, DOI: 10.1016/j.yrtph.2010.06.009
Fjodorova N, Vračko M, Tušar M, Jezierska A, Novič M, Kühne R, Schüürmann G 2010. Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses. Mol. Divers. 14: 581-594, DOI: 10.1007/s11030-009-9190-4
Franco A, Ferranti A, Davidsen C, Trapp S 2010. An unexpected challenge: ionizable compounds in the REACH chemical space. Int. J. LCA (15): 321-32, DOI: 10.1007/s11367-010-0165-6
Franco A, Trapp S 2010. A multimedia activity model for ionizable chemicals: validation study with 2,4-dichlorophenoxyacetic acid, aniline and trimethoprim. Environ. Toxicol. Chem. 29 (4): 789 – 799, DOI: 10.1002/etc.115
Franke R, Gruska A, Bossa C, Benigni R (2010). QSARs of aromatic amines: identification of potent carcinogens. Mutat. Res. 691 (1-2): 27-40, DOI: 10.1016/j.mrfmmm.2010.06.009
Gabbert S, Van Ierland EC 2010. Cost-effectiveness analysis of chemical testing for decision-support: How to include animal welfare? Hum. Ecol. Risk. Assess.16 (3): 603-620, DOI: 10.1080/10807031003788840
Gabbert S., Weikard H-P 2010. A theory of chemicals testing and regulation. Nat. Resour. Forum. 34 (2): 155-164, DOI: 10.1111/j.1477-8947.2010.01300.x
Heinlaan M, Kahru A, Kasemets K, Arbeille B, Prensier G, Dubourguier H-C 2010. Changes in the Daphnia magna midgut upon ingestion of copper oxide nanoparticles: A transmission electron microscopy study. Wat. Res.. 45(1): 179-190, DOI: 10.1016/j.watres.2010.08.026
Hrovat M, Jeram S 2010. Environmental hazards. Harmonised labels for hazards for each chemical around the world? (Enotna oznaka nevarnosti za vsako kemikalijopo vsem svetu?) Proteus. 72: 267-273 [in Slovenian]
Jaworska J, Gabbert S, Aldenberg T 2010. Towards optimization of chemical testing under REACH: A Bayesian network approach to Integrated Testing Strategies. Regul. Toxicol. Pharmacol. 57 (2-3): 157-167, DOI: 10.1016/j.yrtph.2010.02.003
Jaworska J, Hoffmann S 2010 Integrated Testing Strategy (ITS) – Opportunities to better use existing data and guide future testing in toxicology, Altex. 4: 231-242, Abstract
Jakubowski M, Czerczak S 2010. A proposal for calculating Occupational Exposure Limits for Volatile Organic Compounds acting as sensory irritants on the basis of their physicochemical properties. J. Occup. Environ. Hyg. 7: 429-434, DOI: 10.1080/15459624.2010.483983
Kupczewska-Dobecka M, Czerczak S, Jakubowski M, Maciaszek P, Janasik B 2010. Application of predictive model to estimate concentrations of chemical substances in work environment. Medycyna Pracy. 61 (3): 307-314
Kupczewska-Dobecka M, Jakubowski M, Czerczak S 2010. Calculating the dermal flux of chemicals with OELs based on their molecular structure: An attempt to assign the skin notation. Environ. Toxicol. Phar. 30 (2): 95-102, DOI: 10.1016/j.etap.2010.06.005
Meinert C, Schymanski E, Küster E, Kühne R, Schüürmann G, Brack W 2010. 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: 885-897, DOI: 10.1007/s11356-009-0286-2
Metcalfe PD, Thomas S 2010. Challenges in the prediction and modelling of oral absorption and bioavailability. Curr. Opinion Drug Disc. Devel. 13:104-110
Mikes O, Trapp S 2010. Acute toxicity of the dissociating veterinary antibiotics trimethoprim to willow trees at varying pH. Bulletin Environ. Contam. Toxicol. 85 (6): 556-661, DOI: 10.1007/s00128-010-0150-6
Nendza M, Müller M 2010. Screening for low aquatic bioaccumulation (1): Lipinski's 'Rule of 5' and molecular size. SAR QSAR Environ. Res. 21 (5&6): 495-512, DOI: 10.1080/1062936X.2010.502295
Przybylak KR, Cronin MTD 2010. Correlation between bond dissociation energies and spin distribution for the radicals of ethers: A DFT study. J. Mol. Struct.: THEOCHEM 955 (1-3): 165–170, DOI: 10.1016/j.theochem.2010.06.012
Schriks M, Heringa MB, van der Kooi MME, de Voogt P, van Wezel AP 2010. Toxicological relevance of emerging contaminants for drinking water quality. Wat. Res. 44 (2), 461-476, DOI: 10.1016/j.watres.2009.08.023
Schwöbel JAH, Wondrousch D, Koleva YK, Madden JC, Cronin MTD, Schüürmann G 2010. Prediction of Michael-type acceptor reactivity toward glutathione. Chem. Res. Toxicol. 23 (10): 1576-1585, DOI: 10.1021/tx100172x
Sihtmäe M, Blinova I, Aruoja V, Dubourguier H-C, Legrand N, Kahru A 2010. E-SovTox: An online database of the main publicly-available sources of toxicity data concerning REACH-relevant chemicals published in the Russian language. ATLA. 38 (4): 297-301
Sihtmäe M, Mortimer M, Kahru A, Blinova I 2010. Toxicity of five anilines to crustaceans, protozoa and bacteria. J. Serbian. Chemic. Soc. 75 (9): 1291-1302, DOI: 10.2298/JSC091219103S
Smith KEC, Dom N, Blust R, Mayer P 2010. Controlling and maintaining exposure of hydrophobic organic compounds in aquatic toxicity tests by passive dosing. Aquat. Toxicol. 96 (1): 15-24, DOI: 10.1016/j.aquatox.2010.01.007
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, DOI: 10.1021/ci1001179
Toropova AP, Toropov AA, Lombardo A, Roncaglioni A, Benfenati E, Gini G 2010. A new bioconcentration factor model based on SMILES and indices of presence of atoms. Eur. J. Med. Chem. 2010 45 : 4399-4402, DOI: 10.1016/j.ejmech.2010.06.019
Trapp S, Franco A, Mackay D 2010. Activity-based concept for transport
and partitioning of ionizing organics. Environ. Sci. Technol. 44 (16): 6123–6129, DOI: 10.1021/es100509x
Undeman E, Brown T, Wania F, McLachlan M 2010. Susceptibility of human populations to environmental exposure to organic contaminants. Environ. Sci. Technol. 44 (16): 6249–6255, DOI: 10.1021/es1009339
Vandenbrouck T, Jones OAH, Dom N, Griffin JL, De Coen W 2010. Mixtures of similarly acting compounds in Daphnia magna: From gene to metabolite and beyond. Environ. Int. 36: 254-268, DOI: 10.1016/j.envint.2009.12.006
Vermeire T, van de Bovenkamp M, Bruinen de Bruin Y, Delmaar C, van Engelen J, Escher S, Marquart H, Meijster T 2010. Exposure Based Waiving under REACH. Reg. Toxicol. Pharmacol. 58 (3): 408-420, DOI: 10.1016/j.yrtph.2010.08.007
Wondrousch D, Böhme A, Thaens D, Ost N, Schüürmann G 2010. Local electrophilicity predicts toxicity-relevant reactivity of michael acceptors. J. Phys. Chem. Lett. 1: 1605-1610, DOI: 10.1021/jz100247x
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, DOI: 10.1021/ci100306k
2009
Böhme A, Thaens D, Paschke A, Schüürmann G 2009. Kinetic glutathione chemoassay to quantify thiol reactivity of organic electrophiles – Application to α,β-unsaturated ketones, acrylates, and propiolates. Chem. Res. Toxicol. 22 (4): 742-750, DOI 10.1021/tx800492x
Enoch SJ, Cronin MTD, Madden JC, Hewitt M 2009. Formation of structural categories to allow for read-across for teratogenicity. QSAR Comb. Sci. 28 (6-7): 696-708, DOI 10.1002/qsar.200960011
Fernández A, Rallo R, Giralt F 2009. Uncertainty reduction in environmental data with conflicting information. Environ. Sci. Technol. 43 (13): 5001-5006, DOI 10.1021/es803670c
Franco A, Fu W, Trapp S 2009. The influence of soil pH on the sorption of ionizable chemicals: modelling advances. Environ. Toxicol. Chem. 28 (3): 458-464, DOI 10.1897/08-178.1
Fu W, Franco A, Trapp S 2009. Methods for estimating the bioconcentration factor of ionizable organic chemicals. Environ. Toxicol. Chem. 28 (7): 1372–1379, DOI 10.1897/08-233.1
Hewitt M, Cronin MTD, Enoch SJ, Madden JC, Roberts DW, Dearden JC 2009. In silico prediction of aqueous solubility: the solubility challenge. J. Chem. Inf. Model. 49 (11): 2572–2587, DOI: 10.1021/ci900286s
Hrovat M, Segner H, Jeram S 2009. Variability of in vivo fish acute toxicity data. Regul. Toxicol. Pharmacol. 54 (3): 294–300, DOI 10.1016/j.yrtph.2009.05.013
Jakubowski M, Czerczak S 2009. Calculating the retention of volatile organic compounds in the lung on the basis of their physicochemical properties. Environ. Toxicol. Pharmacol. 28 (2): 311-315, DOI 10.1016/j.etap.2009.05.011
Jos A, Caméan AM, Pflugmacher S, Segner H 2009. The anti-oxidant glutathione in the fish cell lines EPC and BF-2: response to model pro-oxidants as measured by three fluoirescent dyesm. Toxicol. in Vitro. 23 (3): 546-553, DOI 10.1016/j.tiv.2009.01.013
Kahru A, Dubourguier HC 2009. From ecotoxicology to nanoecotoxicology. Toxicology. 269: 105-119, DOI: 10.1016/j.tox.2009.08.016
Kühne R, Ebert R-U, Schüürmann G 2009. Chemical domain of QSAR models from atom-centered fragments. J. Chem. Inf. Model. 49: 2660-2669, DOI: 10.1021/ci900313u
Legind CN, Trapp S 2009. Modeling the exposure of children and adults via diet to chemicals in the environment with crop-specific models. Environ. Pollut. 157 (3): 778–785, DOI 10.1016/j.envpol.2008.11.021
Madden JC, Enoch SJ, Hewitt M, Cronin MTD 2009. Pharmaceuticals in the environment: Good practice in predicting acute ecotoxicological effects. Toxicol. Lett. 185 (2): 85-101, DOI 10.1016/j.toxlet.2008.12.005
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, DOI 10.1002/jcc.21166
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, DOI 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, DOI: 10.1021/jp904812b
Sihtmäe M, Dubourguier HC, Kahru A 2009. Toxicological information on chemicals published in the Russian language: contribution to REACH and 3Rs. Toxicology. 262 (1): 27-37, DOI 10.1016/j.tox.2009.05.001
Smith KEC, Oostingh GJ, Mayer P 2009. Passive dosing for producing defined and constant exposure of hydrophobic organic compounds during in vitro toxicity tests. Chem. Res. Toxicol. 23: 55-65, DOI: 10.1021/tx900274j
Undeman E, Czub G, McLachlan MS 2009. Addressing temporal variability when modeling bioaccumulation in plants. Environ. Sci. Technol. 43 (10): 3751-3756, DOI 10.1021/es900265j
Vonk JA, Benigni R, Hewitt M, Nendza M, Segner H, van de Meent D, Cronin MTD 2009. The use of mechanisms and modes of toxic action in integrated testing strategies: the report and recommendations of a workshop held as part of the European Union OSIRIS Integrated Project. ATLA. 37: 557–571
Wang B, Chen J, Li X, Chen L, Zhu M, Yu H, Kühne R, Schüürmann G 2009. Estimation of soil organic carbon normalized sorption coefficient (Koc) using least squares-support vector machine. QSAR Comb. Sci. 28 (5): 561-567, DOI 10.1002/qsar.200860065
2008
Benigni R, Bossa C, Richard AM, Yang C 2008. A novel approach: chemical relational databases, and the role of the ISSCAN database on assessing chemical carcinogenity. Ann. Ist. Sup. San. 44: 48-56
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, DOI 10.1021/jp8052218
Enoch SJ, Hewitt, M, Cronin MTD, Azam S, Madden JC 2008. Classification of chemicals according to mechanism of aquatic toxicity: An evaluation of the implementation of the Verhaar scheme in Toxtree. Chemosphere. 73 (3): 243-248, DOI 10.1016/j.chemosphere.2008.06.052
Enoch SJ, Madden JC, Cronin MTD 2008. Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach. SAR QSAR Environ. Res. 19 (5-6): 555-578, DOI 110.1080/10629360802348985
Franco A, Trapp S 2008. Estimation of the soil-water partition coefficient normalized to organic carbon for ionizable organic chemicals. Environ. Toxicol. Chem. 27 (10): 1995-2004, DOI 10.1897/07-583.1
Kahru A, Dubourguier HC, Blinova I, Ivask A, Kasemets K 2008. Biotests and biosensors for ecotoxicology of metal oxide nanoparticles: A Minireview. Sensors 8: 5153-5170, DOI 10.3390/s8085153
Mayer P, Holmstrup M 2008. Passive dosing of soil invertebrates with polycyclic aromatic hydrocarbons: Limited chemical activity explains toxicity cutoff. Environ. Sci. Technol. 42: 7516–7521, DOI 10.1021/es801689y
Mortimer M, Kasemets K, Heinlaan M, Kurvet I, Kahru A 2008. High-throughput kinetic Vibrio fischeri bioluminescence inhibition assay for study of toxic effects of nanoparticles. Toxicol. in Vitro 22: 1412-1417, DOI 10.1016/j.tiv.2008.02.011
Navas JM, Segner H 2008. In-vitro screening of the antiestrogenic activity of chemicals. Exp. Opin. Drug. Met. 4 (5): 1-13, DOI 10.1517/17425255.4.5.605
Porcelli C, Roncaglioni A, Chana A, Benfenati E 2008. A comparison of DEMETRA individual QSARs with an index for evaluation of uncertainty. Chemosphere. 71: 1845–1852, DOI 10.1016/j.chemosphere.2008.02.038
Roncaglioni A, Piclin N, Pintore M, Benfenati E 2008. Binary classification models for endocrine disrupter effects mediated through the estrogen receptor. SAR QSAR Environ. Res. 19 (7–8), 697–733, DOI 10.1080/10629360802550606
Trapp S, Bomholtz LM, Legind CN 2008. Coupled mother-child model for bioaccumulation of POPs in nursing infants. Environ. Pollut. 156: 90-98, DOI 10.1016/j.envpol.2007.12.036
Trapp S, Rosania GR, Horobin RW, Kornhuber J 2008. Quantitative modeling of selective lysosomal targeting for drug design. Eur. Biophys. J. 37: 1317–1328, DOI 10.1007/s00249-008-0338-4
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 mean vs. training set activity mean. J. Chem. Inf. Model. 48: 2140-2145, DOI 10.1021/ci800253u
2007
Trapp S, Cammarano A, Capri E, Reichenberg F, Mayer P 2007. Diffusion of PAH in potato and carrot slices and application for a potato model. Environ. Sci. Technol. 41: 3103-3108, DOI 10.1021/es062418o
Scientific Reports
Netzeva T, Pavan M, Worth AP 2007. Review of data sources, QSARs and Integrated Testing Strategies for aquatic toxicity. EUR 22943 EN. Joint Research Centre, Institute for Health and Consumer Protection, Ispra, Italy, pdf-document
Patlewicz G, Worth A 2008. Review of data sources, QSARs and Integrated Testing Strategies for skin sensitisation. EUR 23225 EN. Joint Research Centre, Institute for Health and Consumer Protection, Ispra, Italy, pdf-document
Vermeire TG et al. 2008. Exposure informed testing under REACH. Report 601017001. RIVM, Bilthoven; TNO, Zeist, The Netherlands, pdf-document
Serafimova R, Fuart Gatnik M, Worth A 2010. Review of QSAR models and software tools for predicting genotoxicity and carcinogenicity 2010. JRC Scientific and Technical Reports. EUR 24427 EN - 2010. Joint Research Centre, Institute for Health and Consumer Protection, Ispra, Italy, pdf-document
Book Chapters
Ruddat M, Benighaus C 2009. OSIRIS Projekt. In: Schulz M, Renn O (eds): Gruppendelphi: Die Fragebogenkonstruktion. VS Verlag, Wiesbaden, Chapter 4, pp. 46-55
Trapp S 2009. Bioaccumulation of polar and ionizable compounds in plants. In: Devillers J (ed): Ecotoxicology Modeling, Springer, Dordrecht, pp. 299-353, DOI: 10.1007/978-1-4419-0197-2
Gabbert S, Weikard H-P 2009. Precaution, essential resources and basic individual rights: the case of the European chemicals policy. In: Doering R (ed): Sustainability, natural capital and nature conservation. Metropolis, Marburg, pp. 73-94
Cronin MTD 2010. Prediction of harmful human health effects of chemicals from structure. In: Puzyn T, Leszczynski J, Cronin MTD (eds): Recent advances in QSAR studies: Methods and applications. Springer, Dordrecht, pp. 305-325
Madden JC 2010. In silico approaches for predicting ADME properties. In: Puzyn T, Leszczynski J, Cronin MTD (eds): Recent advances in QSAR studies: Methods and applications. Springer, Dordrecht, pp. 283–304
Klinke A, Renn O 2010. Risk Governance: contemporary and future challenges. In: Eriksson J, Gilek M, Rudén C 2010: Regulating chemical risks. European and global challenges. Springer, Dordrecht, pp. 9-28
Cronin, MTD, Madden JC 2010. In silico toxicology – An introduction. In: Cronin M, Madden J (eds): In: Cronin M, Madden J (eds): In Silico Toxicology: Principles and applications, Royal Society of Chemistry, Cambridge, UK, pp. 1-10, DOI: 10.1039/9781849732093-00001
Madden JC 2010. Introduction to QSAR and other in silico methods to predict toxicity. In: Cronin M, Madden J (eds): In Silico Toxicology: Principles and applications, Royal Society of Chemistry, Cambridge, UK, pp. 11-30, DOI: 10.1039/9781849732093-00011
Cronin MTD 2010. Finding the data to develop and evaluate (Q)SARs and populate categories for toxicity prediction. In: Cronin M, Madden J (eds): In Silico Toxicology: Principles and applications, Royal Society of Chemistry, Cambridge, UK, pp. 31-58, DOI: 10.1039/9781849732093-00031
Cronin MTD 2010. Characterisation, evaluation and possible validation of in silico models for toxicity: Determining if a prediction is valid. In: Cronin M, Madden J (eds): In Silico Toxicology: Principles and applications, Royal Society of Chemistry, Cambridge, UK, pp. 275-300, DOI: 10.1039/9781849732093-00275
Hewitt M, Ellison CE 2010. Developing the applicability domain of in silico models: relevance, importance and methodology. In: Cronin M, Madden J (eds): In Silico Toxicology: Principles and applications, Royal Society of Chemistry, Cambridge, UK, pp. 301-333, DOI: 10.1039/9781849732093-00301
Cronin MTD 2010. Biological read-across: Mechanistically-based species-species and endpoint-endpoint extrapolations. In: Cronin M, Madden J (eds): In Silico Toxicology: Principles and applications, Royal Society of Chemistry, Cambridge, UK, pp. 446-477, DOI: 10.1039/9781849732093-00446
Madden JC 2010. Toxicokinetic considerations in predicting toxicity. In: Cronin M, Madden J (eds): In Silico Toxicology: Principles and applications, Royal Society of Chemistry, Cambridge, UK, pp. 531-557, DOI: 10.1039/9781849732093-00531
Nendza M, Aldenberg T, Benfenati E, Benigni R, Cronin M, Escher S, Fernandez A, Gabbert S, Giralt F, Hewitt M, Hrovat M, Jeram S, Kroese D, Madden J, Mangelsdorf I, Rallo R, Roncaglioni A, Rorije E, Segner H, Simon-Hettich B, Vermeire T 2010. Data quality assessment for in silico methods: A survey of approaches and needs. In: Cronin M, Madden J (eds): In Silico Toxicology: Principles and applications, Royal Society of Chemistry, Cambridge, UK, pp. 59-117, DOI: 10.1039/9781849732093-00059
Aldenberg T, Jaworska JS 2010. Multiple test in silico Weight-of-Evidence for toxicological endpoints. In: Cronin M, Madden J (eds): In Silico Toxicology: Principles and applications, Royal Society of Chemistry, Cambridge, UK, pp. 558-583, DOI: 10.1039/9781849732093-00558
