Prediction of estrogenicity: Validation of a classification model

SAR and QSAR in Environmental Research

Volumn 17, Issue 2, 2006, Pages 195-223

  Saliner, A Gallegos ^a   Netzeva, T I ^a   Worth, A P ^a  

^a JOINT RESEARCH CENTRE   (Italy)

Author keywords

Applicability domain (AD); Classification model (CM); Endocrine disruptor (ED); QSAR validation; Quantitative structure activity relationship (QSAR); Relative estrogenic gene activation

Indexed keywords

CHEMICAL ACTIVATION; CLASSIFICATION (OF INFORMATION); COMPUTATIONAL CHEMISTRY; GENES; MOLECULAR GRAPHICS;

APPLICABILITY DOMAIN; CLASSIFICATION MODEL; CLASSIFICATION MODELS; ENDOCRINE DISRUPTOR; ENDOCRINE-DISRUPTORS; GENE ACTIVATION; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP VALIDATION; RELATIVE ESTROGENIC GENE ACTIVATION;

DECISION TREES;

ANIMALIA;

EID: 33646473960     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10659360600636022     Document Type: Article

References (50)

1. K.M. Lai, M.D. Scrimshaw, J.N. Lester. Crit. Rev. Toxicol., 32, 113 (2002).
2. E. Hood. Env. Health Persp., 113, 670 (2005).
3. R.J. Kavlock, G.P. Daston, C. DeRosa, P. Fenner-Crisp, L.E. Gray, S. Kaattari, G. Lucier, M. Luster, M.J. Mac, C. Maczka, R. Miller, J. Moore, R. Rolland, G. Scott, D.M. Sheehan, T. Sinks, H.A. Tilson. Environ. Health Persp., 104, 715 (1996).
4. U.S. Code. Food Quality Protection Act: PL 104 (1996) and the U.S. Code. 1996. Safe Water Drinking Act: PL 104 (1996).
5. http://www.epa.gov/scipoly/oscpendo (last accessed 9 March 2006).
6. U.S. Environmental Protection Agency. Endocrine Disruptor Priority-Setting Database (EDPSD v.2 Beta) Eastern Research Group.
7. EC. Communication from the (European) Commission to the Council and the European Parliament on the Community Strategy for Endocrine Disrupters - a Range of Substances Suspected of Interfering with the Hormone Systems of Humans and Wildlife (COM(1999)706). Brussels, Belgium (1999).
8. CSTEE (Scientific Committee for Toxicity, Ecotoxicity and the Environment). Opinion on Human and Wildlife Health Effects of Endocrine Disrupting Chemicals, with Emphasis on Wildlife and on Ecotoxicology Test Methods (1999). http://europa.eu.int/comm/health/ph_risk/committees/sct/ documents/out37_en.pdf (last accessed 9 March 2006).
9. http://europa.eu.int/comm/environment/endocrine (last accessed 9 March 2006).
10. EC. Communication from the (European) Commission to the Council and the European Parliament on the Implementation of the Community Strategy for Endocrine Disrupters - a Range of Substances Suspected of Interfering with the Hormone Systems of Humans and Wildlife (COM(2001)262). Brussels, Belgium (2001).
11. EC. Communication from the (European) Commission on a European Environment and Health Strategy (COM(2003)338). Brussels, Belgium (2003).
12. OECD. Final Report of the Sixth Meeting of the Task Force on Endocrine Disrupters Testing and Assessment (EDTA 6), (ENV/JM/TG/EDTA/M(2003)4). Paris, France (2003).
13. OECD. Final Report of the 2nd Meeting of the Validation Management Group for Non-Animal Testing (VMG NA) of the Task Force on Endocrine Disrupters Testing and Assessment (EDTA), (ENV/JM/TG/ EDTA/M(2005)2). Paris, France (2005).
14. T.I. Netzeva, A. Gallegos Saliner, A.P. Worth. Environ. Toxicol. Chem. in press (2006).
15. EC. Proposal for a Regulation of the European Parliament and of the Council concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals Agency and amending Directive 1999/45/EC and Regulation (EC) {on Persistent Organic Pollutants}, (COM(2003)0644). Brussels, Belgium (2003).
16. K.A. Thayer, R. Melnick, K. Burns, D. Davis, J. Huff. Env. Health Persp., 113, 1271 (2005).
17. ICCVAM (Interagency Coordinating Committee on the Validation of Alternative Methods). Expert Panel Evaluation of the Validation Status of In Vitro Test Methods for Detecting Endocrine Disruptors (2002).
18. A.P. Worth, C.J. van Leeuwen, T. Hartung. SAR QSAR Environ. Res., 5-6, 331 (2004).
19. http://europa.eu.int/comm/enterprise/reach/overview.htm (last accessed 9 March 2006).
20. CEFIC (European Chemical Industry Council). (Q)SARs for Human Health and the Environment - Workshop on Regulatory Acceptance (2002).
21. OECD. Annexes to the Final Report on Principles for Establishing the Status of Development and Validation of (Quantitative) Structure-Activity Relationships [(Q)SARs], (ENV/JM/TG(2004)27/ANN). Paris, France (2004).
22. SPORT (Strategic Partnership on REACH Testing). Report of the pilot project: The SPORT Report: Making REACH work in practice. http://www.sport- project.info (last accessed 9 March 2006).
23. A.P. Worth, A. Bassan, A. Gallegos, T.I. Netzeva, G. Patlewicz, M. Pavan, I. Tsakovska, M. Vracko. The Characterisation of (Quantitative) Structure-Activity Relationships: Preliminary Guidance. EUR technical report 21866. Ispra, Italy (2005). http://ecb.jrc.it/DOCUMENTS/QSAR/QSAR_ characterisation_EUR_21866_EN.pdf (last accessed 9 March 2006).
24. P. Schmieder, O. Mckenyan, S. Bradbury, G. Veith. Pure Appl. Chem., 75, 2389 (2003).
25. H. Fang, W. Tong, W.J. Welsh, D.M. Sheehan. J. Mol. Struct. (Theochem), 622, 113 (2003).
26. M.Y. Mizutani, N. Tomioka, A. Itai. J. Mol. Biol., 243, 310 (1994).
27. W. Tong, R. Perkins, L.I. Xing, W.J. Welsh, D.M. Sheehan. Endocrinology, 138, 4022 (1997).
28. S.J. Yu, S.M. Keenan, W. Tong, W.J. Welsh. Chem. Res. Toxicol, 15, 1229 (2002).
29. W. Tong, D.R. Lowis, R. Perkins, Y. Chen, W.J. Welsh, D.W. Goddette, T.W. Heritage, D.M. Sheehan. J. Chem. Inf. Comput. Sci., 38, 669 (1998).
30. P.K. Schmieder, A.O. Aptula, E.J. Routledge, J.P. Sumpter, O.G. Mekenyan. Environ. Toxicol. Chem., 19, 1727 (2000).
31. A. Gallegos Saliner, L. Amat, R. Carbó-Dorca, T.W. Schultz, M.T.D. Cronin. J. Chem. Inf. Comput. Sci., 43, 1166 (2003).
32. W. Tong, Q. Xie, H. Hong, L. Shi, H. Fang, R. Perkins. Environ. Health Perspect., 112, 1249 (2004).
33. T.W. Schultz, G.D. Sinks, M.T.D. Cronin. Environ. Toxicol., 17, 14 (2002).
34. E.J. Routledge, J.P. Sumpter. Environ. Toxicol. Chem., 15, 241 (1996).
35. T.W. Schultz, G.D. Sinks, M.T.D. Cronin. Environ. Toxicol. Chem., 19, 2637 (2000).
36. T. Nishihara, J. Nishikawa, T. Kanayama, F. Dakeyama, K. Saito, M. Imagawa, S. Takatori, Y. Kitagawa, S. Hori, H. Utsumi. J. Health Sci., 46, 282 (2000).
37. J. Nishikawa, K. Saito, J. Goto, M. Matsuo, T. Nishihara. Jpn. J. Toxicol. Environ. Health, 44, P-32 (1998).
38. KOWWIN v1.67. U.S. Environmental Protection Agency (2000).
39. TSAR v3.3. Oxford Molecular Ltd., Oxford, UK (2000).
40. D.M. Hawkins, S.S. Young, A. Rusinko III. Quant. Struct.-Act. Relat., 16, 296 (1997).
41. O. Mekenyan, N. Nikolova, P. Schmieder, G. Veith. QSAR Comb. Sci., 23, 5 (2004).
42. T.I. Netzeva, A.P. Worth, A. Aldenberg, R. Benigni, M.T.D. Cronin, P. Gramatica, J.S. Jaworska, S. Kahn, G. Klopman, C.A. Marchant, G. Myatt, N. Nikolova-Jeliazkova, G.Y. Patlewicz, R. Perkins, D.W. Roberts, T.W. Schultz, D.T. Stanton, J.J.M. van de Sandt, W. Tong, G. Veith, C. Yang. ATLA, 33, (2004).
43. S. Dimitrov, G. Dimitrova, T. Pavlov, N. Dimitrova, G. Patlewicz, J. Niemela, O. Mekenyan. J. Chem. Inf. Model., 45, 839 (2005).
44. A.P. Worth, M.T.D. Cronin. ATLA, 29, 447 (2001).
45. J.A. Cooper, R. Saracci, P. Cole. Brit. J. Cancer, 39, 87 (1979).
46. L. Breiman, J. Friedman, R. Olshen, C. Stone. Classification and Regression Trees Wadsworth International Group, Belmont, CA (1984).
47. P. Pavan, A.P. Worth, T.I. Netzeva. Comparative Assessment of QSAR Models for Aquatic Toxicity. EUR technical report 21750. Ispra, Italy (2005). http://ecb.jrc.it/DOCUMENTS/QSAR/Report_Comparative_assessment_QSAR_models.pdf (last accessed 9 March 2006).
48. P. Pavan, A.P. Worth, T.I. Netzeva. Preliminary Analysis of an Aquatic Toxicity Dataset and Assessment of QSAR models for Narcosis. EUR technical report 21749. Ispra, Italy (2005). http://ecb.jrc.it/DOCUMENTS/QSAR/ Report_QSAR_model_for_narcosis.pdf (last accessed 9 March 2006).
49. M. Nakai. Receptor Binding Assay and Reporter Gene Assay of Medaka. Chemical Evaluation and Research Institute, Japan. http://www.env.go.jp/chemi/ end/pdfs/e06_chapter2.pdf (last accessed 9 March 2006).
50. P.S. Danielian, R. White, J.A. Lees, M.G. Parker. EMBO J., 11, 1025 (1992).