Optimized Strategies for Risk Assessment
of Industrial Chemicals through Integration
of Non-Test and Test Information

 

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.2015.11.146
Full-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

OSIRIS Finished

The official end of the project was reached in September 2011. We thank all partners for their excellent cooperation. The public report giving an overview on the major achievements has been submitted to the European Commission. For legal reasons, please ask them in case you are interested in obtaining a copy. There are still OSIRIS related publications on their way. The OSIRIS publication page will still be updated, thus you may watch it regularly. However, this news column will no more be updated.

OSIRIS Models and Webtool

The OSIRIS webtool and ChemProp are publicly available

Webtool:
Webtool: ITS start
New users need to sign up for free to use the tool
Webtool: Online registration

ChemProp:
A license agreement is necessary to obtain ChemProp
ChemProp: License agreement download

In general, information, downloads and links concerning software developed within OSIRIS can be found here:
Software overview

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