REFERENCES
- Regulation (EC) No 1907/2006 of the European Parliament and of the Council, of 18 December 2006 concerning the Registration, Evaluation, Authorization and Restriction of Chemicals (REACH), establishing a European Chemicals Agency, amending Directive 1999/45/EC and repealing Council Regulation (EEC) No 793/93 and Commission .
- Title VII and Annex XIV to Regulation (EC) No 1907/2006 . http://eurlex.europa.eu/LexUriServ/LexUriServ.do?uri=CONSLEG:2006R1907:20120601:EN:PDF
- Claxton , L D , Umbuzeiro Gde , A and DeMarini , D M . 2010 . The Salmonella mutagenicity assay: the stethoscope of genetic toxicology for the 21st century . Environ Health Perspect. , 118 : 1515 – 1522 .
- Ames , B N . 1979 . Identifying environmental chemicals causing mutations and cancer . Science. , 204 : 587 – 593 .
- Ames , B N , McCann , J and Yamasaki , E . 1975 . Methods for detecting carcinogens and mutagens with the salmonella/mammalian-microsome mutagenicity test . Mutat Res. , 31 : 347 – 364 .
- OECD guideline for testing of the chemicals, n.471, bacterial reverse mutation test. Commission Regulation (EC) No 440/2008 . http://www.oecd.org/chemicalsafety/assessmentofchemicals/1948418.pdf
- Hansen , K , Mika , S , Schroeter , T , Sutter , A , ter Laak , A , Steger-Hartmann , T , Heinrich , N and Müller , K R . 2009 . Benchmark data set for in silico prediction of Ames mutagenicity . J Chem Inf Model. , 49 : 2077 – 2081 .
- Mazzatorta , P , Tran , L A , Schilter , B and Grigorov , M . 2007 . Integration of structure-activity relationship and artificial intelligence systems to improve in silico prediction of Ames test mutagenicity . J Chem Inf Model. , 47 : 34 – 38 .
- Worth , A , Fuart-Gatnik , M , Lapenna , S , Lo Piparo , E , Mostrag-Szlichtyng , A and Serafimova , R . The use of computational methods in the toxicological assessment of chemicals in food: current status and future prospects . EUR 24748;2011. http://ihcp.jrc.ec.europa.eu/our_labs/predictive_toxicology/doc/EUR_24748_EN.pdf
- Ashby , J and Tennant , R W . 1988 . Chemical structure, Salmonella mutagenicity and extent of carcinogenicity as indicators of genotoxic carcinogenesis among 222 chemicals tested in rodents by the US NCI/NTP . Mutat Res. , 204 : 17 – 115 .
- Gini , G , Ferrari , T , Cattaneo , D , Bakhtyari , N G and Benfenati , E . Automatic knowledge extraction from chemical structures: the case of mutagenicity prediction . Proc 15th International Workshop on Quantitative Structure-Activity Relationships in Environment and Health Sciences (QSAR 2012). Tallinn (Estonia), June 18–22 ,
- 2011 . Alternative non-testing methods assessed for REACH substances. Antares . http://www.antares-life.eu
- Sushko , I , Novotarskyi , S , Körner , R , Pandey , A K , Kovalishyn , V V , Prokopenko , V V and Tetko , I V . 2010 . Applicability domain for in silico models to achieve accuracy of experimental measurements . J Chemometrics. , 24 : 202 – 208 .
- Sushko , I , Novotarskyi , S , Körner , R , Pandey , A K , Cherkasov , A Li , J . 2010 . Applicability domains for classification problems: benchmarking of distance to models for Ames mutagenicity set . J Chem Inf Model. , 50 : 2094 – 2111 .
- Netzeva , T I , Worth , A , Aldenberg , T , Benigni , R , Cronin , M T Gramatica , P . 2005 . Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships. The report and recommendations of ECVAM Workshop 52 . Altern Lab Anim. , 33 : 155 – 173 .
- Chemical Carcinogenesis Research Information System . 2009 . NCRI informatics Initiative Homepage . http://www.cancerinformatics.org.uk/matrix/CCRIS.htm
- Helma , C , Cramer , T , Kramer , S and Raedt , L D . 2004 . Data mining and machine learning techniques for the identification of mutagenicity inducing substructures and structure activity relationships of noncongeneric compounds . J Chem Inf Comput Sci. , 44 : 1402 – 1411 .
- Kazius , J , McGuire , R and Bursi , R . 2005 . Derivation and validation of toxicophores for mutagenicity prediction . J Med Chem. , 48 : 312 – 320 .
- Feng , J , Lurati , L , Ouyang , H , Robinson , T , Wang , Y , Yuan , S and Young , S S . 2003 . Predictive toxicology: benchmarking molecular descriptors and statistical methods . J Chem Inf Comput Sci. , 43 : 1463 – 1470 .
- Judson , P N , Cooke , P A , Doerrer , N G , Greene , N , Hanzlik , R P Hardy , C . 2005 . Towards the creation of an international toxicology information centre . Toxicology. , 213 : 117 – 128 .
- 2009 . Genetic Toxicity, Reproductive and Developmental Toxicity, and Carcinogenicity Database . http://www.fda.gov/AboutFDA/CentersOffices/CDER/ucm092217.htm
- 2009 . Accelrys Inc., A.S. Scitegic Pipeline Pilot, Version 7.0 . http://accelrys.com/products/pipeline-pilot/
- Benchmark data set for in silico prediction of Ames mutagenicity. Available at: http://ml.cs.tu-berlin.de/toxbenchmark/
- ACD/Tox Suite, version 2.95, Data Sheet . 2012 . Toronto, On , , Canada : Advanced Chemistry Development, Inc. . http://www.acdlabs.com
- 2012 . Lancaster, CA , , USA : Simulation Plus Inc. . version 6.0, User Manual http://www.simulations-plus.com
- The Carcinogenic Potency Database (CPDB) . Berkeley, CA , , USA http://potency.berkeley.edu
- Marchant , C A , Briggs , K A and Long , A . 2008 . In silico tools for sharing data and knowledge on toxicity and metabolism: Derek for windows, Meteor, and Vitic . Toxicol Mech Method. , 18 : 177 – 187 .
- Derek Nexus, version 2.0, Lhasa Limited . Leeds , , UK http://www.lhasalimited.org
- Judson , P N , Stalford , S A and Vessey , J . 2013 . Assessing confidence in predictions made by knowledge-based systems . Toxicol Res. , 2 : 70 – 79 .
- T.E.S.T., version 4.0.1, United States Environmental Protection Agency (US EPA), Cincinnati . OH , , USA http://www.epa.gov/nrmrl/std/qsar/qsar.html
- Steinbeck , C , Han , Y , Kuhn , S , Horlacher , O , Luttmann , E and Willighagen , E L . 2003 . The Chemistry Development Kit (CDK): an open-source java library for chemo- and bioinformatics . J Chem Inf Comput Sci. , 43 : 493 – 500 .
- TOPKAT, version 3.1, User Guide . San Diego, CA , , USA : Accelrys software Inc . http://accelrys.com
- Contrera , J F , Matthews , E J , Kruhlak , N L and Benz , R D . 2005 . In silico screening of chemicals for bacterial mutagenicity using electrotopological E-state indices and MDL QSAR software . Regul Toxicol Pharmacol. , 43 : 313 – 323 .
- Istituto Superiore di Sanità, Chemical carcinogens structures and experimental data (ISSCAN) . http://www.epa.gov/ncct/dsstox/sdf_isscan_external.html
- Kier , L B and Hall , L H . 1990 . An electrotopological-state index for atoms in molecules . Pharm Res. , 7 : 801 – 807 .
- Toxtree, version 2.5, Ideaconsult Ltd; Sofia, Bulgaria . http://toxtree.sourceforge.net
- Benigni , R , Bossa , C , Netzeva , T , Rodomonte , A and Tsakovska , I . 2007 . Mechanistic QSAR of aromatic amines: new models for discriminating between mutagens and nonmutagens, and validation of models for carcinogens . Environ Mol Mutag. , 48 : 754 – 771 .
- Benigni , R , Bossa , C , Jeliazkova , N , Netzeva , T and Worth , A . 2008 . Benigni/Bossa rulebase for mutagenicity and carcinogenicity—a module of Toxtree . JRC Scientific and Technical Reports; European Commission report EUR 23241 ,
- Benigni , R and Bossa , C . 2011 . Mechanisms of chemical carcinogenicity and mutagenicity: a review with implications for predictive toxicology . Chem Rev. , 111 : 2507 – 2536 .
- CAESAR . http://www.caesar-project.eu
- Ferrari , T and Gini , G . 2010 . An open source multistep model to predict mutagenicity from statistical analysis and relevant structural alerts . Chem Central J. , 4 ( Suppl 1 ) : S2
- Guide to mutagenicity classification model. VEGA . http://www.vega-qsar.eu/guidelines/VEGA_model_guide_MUTA_2_1_7.pdf
- Ferrari , T , Gini , G , Bakhtyari , N G and Benfenati , E . Mining Structural Alerts from SMILES: a new way to derive structure activity relationships . CIDM—IEEE Symposium Series on Computational Intelligence, Paris, April 11–15 ,
- Piegorsch , W W and Zeiger , E . 1991 . “ Measuring intra-assay agreement for the Ames salmonella assay ” . In Statistical Methods in Toxicology. Lecture Notes in Medical Informatics , Edited by: Hotorn , L . Vol. 43 , 35 – 41 . Berlin : Springer-Verlag .
- Watanabe , K , Sakamoto , K and Sasaki , T . 1995 . Collaborative study of interlaboratory variability in Salmonella typhimurium TA102 and TA2638 and Escherichia coli WP2/pKM101 and WP2 uvrA/pKM101 . Mutagen. , 10 : 235 – 241 .
- Benigni , R and Giuliani , A . 1988 . Computer-assisted analysis of interlaboratory Ames test variabilità . J Toxicol Environ Health. , 25 : 135 – 148 .
- Kamber , M , Flückiger-Isler , S , Engelhardt , G , Jaeckh , R and Zeiger , E . 2009 . Comparison of the Ames II and traditional Ames test responses with respect to mutagenicity, strain specificities, need for metabolism and correlation with rodent carcinogenicity . Mutagen. , 24 : 359 – 366 .
- Milan , C , Schifanella , O , Roncaglioni , A and Benfenati , E . 2011 . Comparison and possible use of in silico tools for carcinogenicity within REACH legislation . J Environ Sci Health C Environ Carcinog Ecotoxicol Rev. , 4 : 300 – 323 .
- Piegorsch , W W and Zeiger , E . 1991 . “ Measuring intra-assay agreement for the Ames salmonella assay ” . In Statistical Methods in Toxicology. Lecture Notes in Medical Informatics , Edited by: Hotorn , L . Vol. 43 , 35 – 41 . Berlin : Springer-Verlag .
- Watanabe , K , Sakamoto , K and Sasaki , T . 1995 . Collaborative study of interlaboratory variability in Salmonella typhimurium TA102 and TA2638 and Escherichia coli WP2/pKM101 and WP2 uvrA/pKM101 . Mutagen. , 10 : 235
- Benigni , R and Giuliani , A . 1988 . Computer-assisted analysis of interlaboratory Ames test variability . J Toxicol Environ Health. , 25 : 135 – 148 .
- Kamber , M , Flückiger-Isler , S , Engelhardt , G , Jaeckh , R and Zeiger , E . 2009 . Comparison of the Ames II and traditional Ames test responses with respect to mutagenicity, strain specificities, need for metabolism and correlation with rodent carcinogenicity . Mutagen. , 24 : 359 – 366 .
- Dobo , K L , Greene , N , Fred , C , Glowienke , S , Harvey , J S Hasselgren , C . 2012 . In silico methods combined with expert knowledge rule out mutagenic potential of pharmaceutical impurities: an industry survey . Regul Toxicol Pharmacol. , 62 : 449 – 455 .
- Ringeissen , S , Note , R , Dochez , C , Flamand , N , Ouedraogo-Arras , G and Meunier , J R . Evaluation of (Q)SAR models for the prediction of mutagenicity potential . Proc 6th World Congress on Alternatives & Animal Use in the Life Sciences, August 21–25 , Vol. AATEX 14(Special Issue) , pp. 469 – 473 . Tokyo (Japan)
- Naven , R T , Louise-May , S and Greene , N . 2010 . The computational prediction of genotoxicity . Expert Opin Drug Metab Toxicol. , 6 : 797 – 807 .
- Hillebrecht , A , Muster , W , Brigo , A , Kansy , M , Weiser , T and Singer , T . 2011 . Comparative evaluation of in silico systems for Ames test mutagenicity prediction: scope and limitations . Chem Res Toxicol. , 24 : 843 – 854 .
- Naven , R T , Greene , N and Williams , R V . 2012 . Latest advances in computational genotoxicity prediction . Expert Opin Drug Metab Toxicol. , 8 : 1579 – 1587 .
- Modi , S , Li , J , Malcomber , S , Moore , C , Scott , A , White , A and Carmichael , P . 2012 . Integrated in silico approaches for the prediction of Ames test mutagenicity . J Comput Aid Mol Des. , 26 : 1017 – 1033 .