Towards AOP application - Implementation of an integrated approach to testing and assessment (IATA) into a pipeline tool for skin sensitization

Regulatory Toxicology and Pharmacology

Volumn 69, Issue 3, 2014, Pages 529-545

  Patlewicz, Grace ^a   Kuseva, Chanita ^b   Kesova, Antonia ^b   Popova, Ioanna ^b   Zhechev, Teodor ^b   Pavlov, Todor ^b   Roberts, David W ^c   Mekenyan, Ovanes ^b  

^a DUPONT COMPANY   (United States)

^b ASSEN ZLATAROV UNIVERSITY   (Bulgaria)

^c LIVERPOOL JOHN MOORES UNIVERSITY   (United Kingdom)

Author keywords

(Q)SAR; Adverse outcome pathway (AOP); Expert systems; Integrated approaches to testing and assessment (IATA); Read across; TIMES SS

Indexed keywords

1 METHYL 2 PYRROLIDINONE; 2 (2 AMINOETHYLAMINO)ETHANOL; 2,2,6,6 TETRAMETHYL 4 PIPERIDINOL; 3 AMINOMETHYL 3,5,5 TRIMETHYL CYCLOHEXYLAMINE; 3 METHYL 2 BUTENAL; 4,4' DICHLORODIPHENYLSULFONE; 8 ACETOXYCARVOTANACETONE; ACRYLIC ACID 2 ETHYLHEXYL ESTER; ACRYLONITRILE; ALLYL ACETATE; CHEMICAL COMPOUND; CITRAL; COBALT; COPPER CHLORIDE; DIETHYLENETRIAMINE; DIPROPYLENETRIAMINE; DODECYL SULFATE SODIUM; FUMARIC ACID; GLUTATHIONE; GLYOXAL; HEXAMETHYLENE DIISOCYANATE; ISOPHORONE DIISOCYANATE; LACTIC ACID; LIMONENE; PHTHALIC ACID DIBUTYL ESTER; PROPYLENE GLYCOL; SODIUM SULFATE; TARTARIC ACID; TRIPHENYLPHOSPHINE; UNCLASSIFIED DRUG; UNINDEXED DRUG; ALLERGEN; PROTEIN BINDING;

AMES TEST; ARTICLE; AUTOOXIDATION; COMPUTER MODEL; COMPUTER PROGRAM; CONTROLLED STUDY; DIAGNOSTIC PROCEDURE; DIRECT REACTIVITY PEPTIDE ASSAY; HEALTH CARE PLANNING; INTEGRATED APPROACH TO TESTING AND ASSESSMENT; METABOLISM; PREDICTION; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN DETERMINATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SKIN IRRITATION; SKIN MANIFESTATION; SKIN SENSITIZATION; SKIN TOXICITY; TOXICITY TESTING; CHEMISTRY; DERMATITIS, ALLERGIC CONTACT; HUMAN; IMMUNOLOGY; ORGANISATION FOR ECONOMIC CO-OPERATION AND DEVELOPMENT; RISK ASSESSMENT; SKIN; TH1 CELL; TUMOR CELL LINE; U937 CELL LINE;

ALLERGENS; CELL LINE, TUMOR; DERMATITIS, ALLERGIC CONTACT; HUMANS; ORGANISATION FOR ECONOMIC CO-OPERATION AND DEVELOPMENT; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RISK ASSESSMENT; SKIN; TH1 CELLS; U937 CELLS;

EID: 84904051395     PISSN: 02732300     EISSN: 10960295     Source Type: Journal    
DOI: 10.1016/j.yrtph.2014.06.001     Document Type: Article

References (64)

1. Adler S., Basketter D., Creton S., Pelkonen O., van Benthem J., Zuang V., Andersen K.E., Angers-Loustau A., Aptula A., Bal-Price A., Benfenati E., Bernauer U., Bessems J., Bois F.Y., Boobis A., Brandon E., Bremer S., Broschard T., Casati S., Coecke S., Corvi R., Cronin M., Daston G., Dekant W., Felter S., Grignard E., Gundert-Remy U., Heinonen T., Kimber I., Kleinjans J., Komulainen H., Kreiling R., Kreysa J., Leite S.B., Loizou G., Maxwell G., Mazzatorta P., Munn S., Pfuhler S., Phrakonkham P., Piersma A., Poth A., Prieto P., Repetto G., Rogiers V., Schoeters G., Schwarz M., Serafimova R., Tähti H., Testai E., van Delft J., van Loveren H., Vinken M., Worth A., Zaldivar J.M. Alternative (non-animal) methods for cosmetics testing: current status and future prospects-2010. Arch. Toxicol. 2011, 85:367-485.
2. Ankley G.T., Bennett R.S., Erickson R.J., Hoff D.J., Hornung M.W., Johnson R.D., Mount D.R., Nichols J.W., Russom C.L., Schmieder P.K., Serrrano J.A., Tietge J.E., Villeneuve D.L. Adverse outcome pathways: a conceptual framework to support ecotoxicology research and risk assessment. Environ. Toxicol. Chem. 2010, 29:730-741.
3. Aptula A.O., Roberts D.W. Mechanistic applicability domains for non animal-based prediction of toxicological end points: general principles and application to reactive toxicity. Chem. Res. Toxicol. 2006, 19:1097-1105.
4. Aptula A.O., Patlewicz G.Y., Roberts D.W. Skin sensitisation: reaction mechanistic applicability domains for structure-activity relationships. Chem. Res. Toxicol. 2005, 18(9):1420-1426.
5. Ashby J., Basketter D.A., Paton D., Kimber I. Structure activity relationships in skin sensitization using the murine local lymph node assay. Toxicology 1995, 103:177-194.
6. Ball N., Cagen S., Carrillo J.C., Certa H., Eigler D., Emter R., Faulhammer F., Garcia C., Graham C., Haux C., Kolle S.N., Kreiling R., Natsch A., Mehling A. Evaluating the sensitisation potential of surfactants: integrating data from the local lymph node assay, guinea pig maximization test, and in vitro methods in a weight-of-evidence approach. Regul. Toxicol. Pharmacol. 2011, 60:389-400.
7. Basketter D.A., Crozier J., Hubesch B., Manou I., Mehling A., Scheel J. Optimized testing strategies for skin sensitization - the LLNA and beyond. Regul. Toxicol. Pharmacol. 2012, 64:9-16.
8. Basketter D., Alépée N., Casati S., Crozier J., Eigler D., Griem P., Hubesch B., de Knecht J., Landsiedel R., Louekari K., Manou I., Maxwell G., Mehling A., Netzeva T., Petry T., Rossi L.H. Skin sensitisation - moving forward with non-animal testing strategies for regulatory purposes in the EU. Regul. Toxicol. Pharmacol. 2013, 67:531-535.
9. Dimitrov S.D., Low L.K., Patlewicz G.Y., Kern P.S., Dimitrova G.D., Comber M.H.I., Philips R.D., Niemela J., Bailey P.T., Mekenyan O.G. Skin sensitisation: modeling based on skin metabolism simulation and formation of protein conjugates. Int. J. Toxicol. 2005, 24:189-204.
10. Draize J.H., Woodard G., Calvery H.O. Methods for the study of irritation and toxicity of substances applied to the skin and mucous membranes. J. Pharmacol. Exp. Ther. 1944, 82:377-390.
11. EC, 2006. Regulation (EC) No. 1907/2006 of the European Parliament and of the Council of 18 December 2006 concerning the Registration, Evaluation, Authorisation 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 Regulation (EC) No 1488/94 as well as Council Directive 76/769/EEC and Commission Directives 91/155/EEC, 93/67/EEC, 93/105/EC and 2000/21/EC. Off. J. Eur. Union, L396/1 of 30.12.2006. Commission of the European Communities.
12. ECETOC, 1995. Technical Report 066 - Skin Irritation and Corrosion: Reference Chemicals Data Bank.
13. ECHA, 2008. Guidance on information requirements and chemical safety assessment. Chapter R.7a: Endpoint Specific Guidance. Available from: http://guidance.echa.europa.eu/docs/guidance_document/information_requirements_r7a_en.pdf?vers=20_08_08.
14. Emter R., Ellis G., Natsch A. Performance of a novel keratinocyte-based reporter cell line to screen skin sensitisers in vitro. Toxicol. Appl. Pharmacol. 2010, 245:281-290.
15. Emter R., van der Veen J.W., Adamson G., Ezendam J., van Loveren H., Natsch A. Gene expression changes induced by skin sensitizers in the KeratinoSens™ cell line: discriminating Nrf2-dependent and Nrf2-independent events. Toxicol. In Vitro 2013, 27:2225-2232.
16. Enoch S.J., Madden J.C., Cronin M.T. Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach. SAR QSAR Environ. Res. 2008, 19:555-578.
17. EPA, 2013. Interpretative Assistance Document for Discrete Chemicals. Available from: http://www.epa.gov/oppt/sf/pubs/iad_discretes_june2013.pdf.
18. EU, 2003. Directive 2003/15/EC of the European parliament and the council of 27 February 2003 amending council directive 76/768/ EEC on the approximation of the laws of the members states relating to cosmetic products. Off. J. Eur. Union, L66, 26-35.
19. Gerberick G.F., Vassallo J.D., Bailey R.E., Chaney J.G., Morrall S.W., Lepoittevin J.-P. Development of a peptide reactivity assay for screening contact allergens. Toxicol. Sci. 2004, 2004(81):332-343.
20. Gerberick G.F., Ryan C.A., Kern P.S., Schlatter H., Dearman R.J., Kimber I., Patlewicz G.Y., Basketter D.A. Compilation of historical lymph node data for evaluation of skin sensitisation alternative methods. Dermatitis 2005, 16:157-202.
21. Gerberick G.F., Vassallo J.D., Foertsch L.M., Price B.B., Chaney J.G., Lepoittevin J.P. Quantification of chemical peptide reactivity for screening contact allergens: a classification tree model approach. Toxicol. Sci. 2007, 97:417-427.
22. Gildea L.A., Ryan C.A., Foertsch L.M., Kennedy J.M., Dearman R.J., Kimber I., Gerberick G.F. Identification of gene expression changes induced by chemical allergens in dendritic cells: opportunities for skin sensitization testing. J. Invest. Dermatol. 2006, 126:1813-1822.
23. Jaworska J., Dancik Y., Kern P., Gerberick F., Natsch A. Bayesian integrated testing strategy to assess skin sensitization potency: from theory to practice. J. Appl. Toxicol. 2013, 10.1002/jat.2869.
24. Joint Research Centre (JRC), 2014. ICATM Alternative Test Method Validation and Regulatory Acceptance January 2014 Status Report for ICCR. JRC 89085. Available from: http://ihcp.jrc.ec.europa.eu/our_activities/alt-animal-testing-safety-assessment-chemicals/alt_test_cosmetics/TN_JRC89085_ICATM_Report_to_ICCR_Jan2014.pdf.
25. Kalgutkar A.S., Gardner I., Obach R.S., Shaffer C.L., Callegari E., Henne K.R., Mutlib A.E., Dalvie D.K., Lee J.S., Nakai Y., O'Donnell J.P., Boer J., Harriman S.P. A comprehensive listing of bioactivation pathways of organic functional groups. Curr. Drug Metab. 2005, 6:161-225.
26. Kleinstreuer, N., Strickland, J., Casey, W., 2014. Predicting skin sensitization using 21st century toxicology. Presented at FutureTox II.
27. Lepoittevin J.-P., Basketter D.A., Goossens A., Karlberg A.-T. Allergic Contact Dermatitis. The Molecular Basis 1997, Heidelberg, Springer.
28. Meek M.E., Boobis A., Cote I., Dellarco V., Fotakis G., Munn S., Seed J., Vickers C. New developments in the evolution and application of the WHO/IPCS framework on mode of action/species concordance analysis. J. Appl. Toxicol. 2013, 10.1002/jat.2949.
29. Mekenyan O., Todorov M., Serafimova R., Stoeva S., Aptula A., Finking R., Jacob E. Identifying the structural requirements for chromosomal aberration by incorporating molecular flexibility and metabolic activation of chemicals. Chem. Res. Toxicol. 2007, 20:1927-1941.
30. Mekenyan O., Patlewicz G., Stoeva S., Todorov M., Dimitrova G., Kotov S., Kuseva C., Donner E.M. Use of genotoxicity information in the development of integrated testing strategies (ITS) for skin sensitization. Chem. Res. Toxicol. 2010, 23:1519-1540.
31. Mekenyan O., Petkov P., Kotov S., Stoeva S., Kamenska V., Dimitrov S., Honma M., Hayashi M., Benigni R., Donner E.M., Patlewicz G. Investigating the relationship between in vitro - in vivo genotoxicity: derivation of mechanistic qsar models for in vivo liver genotoxicity and in vivo bone marrow micronucleus formation which encompass metabolism. Chem. Res. Toxicol. 2012, 25:277-296.
32. Mekenyan O., Patlewicz G., Kuseva C., Popova I., Mehmed A., Kotov S., Zhechev T., Pavlov T., Temelkov S., Roberts D.W. A mechanistic approach to modelling respiratory sensitization. Chem. Res. Toxicol. 2014, 10.1021/tx400345b.
33. Mutlib A.E., Dickenson P., Chen S.Y., Espina R.J., Daniels J.S., Gan L.S. Bioactivation of benzylamine to reactive intermediates in rodents: formation of glutathione, glutamate, and peptide conjugates. Chem. Res. Toxicol. 2002, 15:1190-1207.
34. Natsch A., Ryan C.A., Foertsch L., Emter R., Jaworska J., Gerberick F., Kern P. A dataset on 145 chemicals tested in alternative assays for skin sensitization undergoing prevalidation. J. Appl. Toxicol. 2013, 10.1002/jat.2868.
35. Netzeva T.I., Worth A.P., Aldenberg T., Benigni R., Cronin M.T.D., Gramatica P., Jaworska J.S., Kahn S., Klopman G., Marchant C.A., Myatt G., Nikolova-Jeliazkova N., Patlewicz G.Y., Perkins R., Roberts D.W., Schultz T.W., Stanton D.T., van de Sandt J.J.M., Tong W., Veith G., Yang C. 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. 2005, 33(2):155-173.
36. OECD, 2004. ENV/JM/MONO/(2004)24. Available from: <. http://appli1.oecd.org/olis/2004doc.nsf/linkto/env-jm-mono(2004)24.
37. OECD, 2011. OECD Series on Testing and Assessment Number 138. Report of the Workshop on Using Mechanistic Information in Forming Chemical Categories. ENV/JM/MONO(2011) 8. Organisation for Economic Co-operation and Development. Paris, France.
38. OECD, 2012. The Adverse Outcome Pathway for Skin Sensitisation Initiated by Covalent Binding to Proteins Part 1: Scientific Evidence. Series on Testing and Assessment No. 168 ENV/JM/MONO(2012) 10/PART1.
39. OECD, 2014. How to use the Toolbox AOP workflow for Skin Sensitization. Accessible from http://www.oecd.org/env/ehs/risk-assessment/Tutorial_1_How%20to%20use%20AOP%20for%20Skin%20sensitization_F_28012014.pdf.
40. Patlewicz G., Dimitrov S., Low L.K., Kern P.S., Dimitrova G.D., Comber M.I., Aptula A.O., Phillips R.D., Niemelä J., Madsen C., Wedebye E.B., Roberts D.W., Bailey P.T., Mekenyan O.G. TIMES-SS - a promising tool for the assessment of skin sensitization hazard. A characterization with respect to the OECD validation principles for (Q)SARs and an external evaluation for predictivity. Regul. Toxicol. Pharmacol. 2007, 48:225-239.
41. Patlewicz G., Mekenyan O., Dimitrova G., Kuseva C., Todorov M., Kotov S., Stoeva S., Donner E.M. Can mutagenicity information be useful in an integrated testing strategy (ITS) for skin sensitisation?. SAR QSAR Environ. Res. 2010, 21:619-656.
42. Patlewicz G., Kuseva C., Mehmed A., Popova Y., Dimitrova G., Ellis G., Hunziker R., Kern P., Low L., Ringeissen S., Robert D.W., Mekenyan O. TIMES-SS - recent refinements as a result of an Industrial skin sensitisation consortium. SAR QSAR Environ. Res. 2014, 25(5):367-391.
43. Przybylak K.R., Schultz T.W. Informing chemical categories through the development of adverse outcome pathways. Issues in Toxicology No. 17. Chemical Toxicity Prediction: Category Formation and Read-Across 2013, 44-71. Royal Society of Chemistry. M.T.D. Cronin, J.C. Madden, S.J. Enoch, D.W. Roberts (Eds.).
44. Python F., Goebel C., Aeby P. Assessment of the U937 cell line for the detection of contact allergens. Toxicol. Appl. Pharmacol. 2007, 220(2):113-124.
45. Roberts D.W., Aptula A.O. Electrophilic reactivity and skin sensitization potency of SNAr electrophiles. Chem. Res. Toxicol. 2014, 27:240-246.
46. Roberts D.W., Natsch A. High throughput kinetic profiling approach for covalent binding to peptides. Application to skin sensitising potency of Michael acceptor electrophiles. Chem. Res. Toxicol. 2009, 22:592-603.
47. Roberts D.W., Patlewicz G. Chemistry based non-animal predictive modeling for skin sensitization. Ecotoxicology Modeling 2009, 61-83. Springer. J. Devillers (Ed.).
48. Roberts D.W., Patlewicz G. Integrated testing and assessment approaches for skin sensitization: a commentary. J. Appl. Toxicol. 2014, 34:436-440.
49. Roberts D.W., Aptula A.O., Patlewicz G. Mechanistic applicability domains for non-animal based prediction of toxicological endpoints. QSAR analysis of the schiff base applicability domain for skin sensitization. Chem. Res. Toxicol. 2006, 19:1228-1233.
50. Roberts D.W., Patlewicz G.Y., Kern P.S., Gerberick G.F., Kimber I., Dearman R.J., Ryan C.A., Basketter D.A., Aptula A.O. Mechanistic applicability domain classification of a local lymph node assay dataset for skin sensitization. Chem. Res. Toxicol. 2007, 20:1019-1030.
51. Roberts D.W., Aptula A.O., Patlewicz G. Electrophilic chemistry related to skin sensitization. Reaction mechanistic applicability domain classification for a published data set of 106 chemicals tested in the mouse local lymph node. Chem. Res. Toxicol. 2007, 20:44-60.
52. Roberts D.W., Patlewicz G., Dimitrov S.D., Low L.K., Aptula A.O., Kern P.S., Dimitrova G.D., Comber M.I.H., Phillips R.D., Niemelä J., Madsen C., Wedebye E.B., Bailey P.T., Mekenyan O.G. TIMES-SS - a mechanistic evaluation of an external validation study using reaction chemistry principles. Chem. Res. Toxicol. 2007, 20:1321-1330.
53. Roberts D.W., Aptula A.O., Patlewicz G., Pease C. Chemical reactivity indices and mechanism-based read across for non-animal based assessment of skin sensitization potential. J. Appl. Toxicol. 2008, 28:443-454.
54. Roberts D.W., Aptula A.O., Patlewicz G.Y. Chemistry-based risk assessment for skin sensitization: quantitative mechanistic modelling for the SNAr domain. Chem. Res. Toxicol. 2011, 24:1003-1011.
55. Rorije E., Aldenberg T., Buist H., Kroese D., Schüürmann G. The OSIRIS weight of evidence approach: ITS for skin sensitisation. Regul. Toxicol. Pharmacol. 2013, 67:146-156.
56. Ryan C.A., Gildea L.A., Hulette B.C., Dearman R.J., Kimber I., Gerberick G.F. Gene expressing changes in peripheral blood-derived dendritic cells following exposure to a contact allergen. Toxicol. Lett. 2004, 150:301-316.
57. Sakaguchi H., Ashikaga T., Kosaka N., Sono S., Nishiyama N., Itagaki H. The in vitro skin sensitization test; human cell line activation test (h-CLAT) using THP-1 cells. Toxicol. Lett. 2007, 172:S93.
58. Schelde E., Aberer W., Fuchs T., Gerner I., Lessmann H., Maurer T., Rossbacher R., Stropp G., Wagner E., Kayser D. Chemical substances and contact allergy - 244 substances ranked according to allergenic potency. Toxicology 2003, 193:219-259.
59. Schultz T.W., Yarbrough J.W., Johnson E.L. Structure-activity relationships for reactivity of carbonyl compounds with glutathione. SAR QSAR Environ. Res. 2005, 16:313-322.
60. Schultz T.W., Carlson R.E., Cronin M.T.D., Hermens J.L.M., Johnson R., O'Brien P.J., Roberts D.W., Siraki A., Wallace K.B., Veith G.D. A conceptual framework for predicting the toxicity of reactive chemicals' modelling soft electrophilicity. SAR QSAR Environ. Res. 2006, 17:413-428.
61. Serafimova R., Todorov M., Pavlov T., Kotov S., Jacob E., Aptula A., Mekenyan O. Identification of the structural requirements for mutagencitiy, by incorporating molecular flexibility and metabolic activation of chemicals. II. General ames mutagenicity model. Chem. Res. Toxicol. 2007, 20:662-676.
62. Smith Pease C.K. From xenobiotic chemistry and metabolism to better prediction and risk assessment of skin allergy. Toxicology 2003, 192:1-22.
63. Teubner W., Mehling A., Schuster P.X., Guth K., Worth A., Burton J., van Ravenzwaay B., Landsiedel R. Computer models versus reality: how well do in silico models currently predict the sensitization potential of a substance. Regul. Toxicol. Pharmacol. 2013, 67:468-485.
64. Yusubov M.S., Maskaev A.V., Zhdankin V.V. Iodonium salts in organic synthesis. Arkivoc i 2011, 370-409. Accessed at: .