Internal and external validation of the long-term QSARs for neutral organics to fish from ECOSARtm

SAR and QSAR in Environmental Research

Volumn 22, Issue 5-6, 2011, Pages 545-559

  de Haas, E M ^a   Eikelboom, T ^a   Bouwman, T ^a  

^a TNO   (Netherlands)

Author keywords

ECOSAR; External validation; Long term aquatic toxicity to fish; QSAR for neutral organics; REACH

Indexed keywords

COMPUTATIONAL CHEMISTRY; MOLECULAR GRAPHICS; TOXICITY;

AQUATIC TOXICITY; ECOSAR; EXTERNAL VALIDATION; LONG-TERM AQUATIC TOXICITY TO FISH; ORGANICS; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP FOR NEUTRAL ORGANIC; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP MODELING; REACH; VALIDATION CRITERIA;

FISH;

ANIMALIA;

EID: 80051811373     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/1062936X.2011.569949     Document Type: Article

References (33)

1. Regulation (EC) No 1907/2006 of the European Parliament and of the Council concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals Agency, amending Directive 1999/45/EC of the European Parliament and of the Council 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. Note.
2. OECD. The Principles for Establishing the Status of Development and Validation of (Quantitative) Structure-Activity Relationships [(Q)SARs], ENV/JM/TG(2004)27. Organization for Economic Cooperation and Development, Paris, France, 2004.
3. OECD. Guidance document on the validation of (Quantitative) Structure-Activity Relationships [(Q)SAR] models. OECD Environment Health and Safety Publications Series on Testing and Assessment No. 69. Organization for Economic Cooperation and Development, Paris, France, 2007.
4. P. Gramatica, Principles of QSAR models validation: Internal and external, QSAR Comb. Sci. 26 (2007), pp. 694-701.
5. M. Pavan, T.I. Netzeva, and A.P. Worth, Validation of a QSAR model for acute toxicity, SAR QSAR Env. Res. 17 (2006), pp. 147-171.
6. E. Hulzebos, D. Sijm, T. Traas, R. Posthumus, and L. Maslankiewicz, Validity and validation of expert (Q)SAR systems, SAR QSAR Env. Res. 16 (2005), pp. 385-401.
7. A. Golbraikh, M. Shen, Z. Xiao, Y. Xiao, K Lee, and A. Tropsha, Rational selection of training and test sets for the development of validated QSAR models, J. Comput.-Aided Mol. Des. 17 (2003), pp. 241-253.
8. ECOSARTM v1.00, U.S. Environmental Protection Agency, 2009a; software available at http://www.epa.gov/opptintr/exposure/pubs/episuite.htm.
9. EPI SuiteTM v4.00, U.S. Environmental Protection Agency, 2009b, software available at http://www.epa.gov/opptintr/exposure/pubs/episuite.htm.
10. G.D. Veith and S. Broderius, Rules for distinguishing toxicants that cause types I and type II narcosis syndromes, Environ. Health Perspect. 87 (1990), pp. 207-211.
11. K. Mayo-Bean, J.V. Nabholz, R. Clements, M. Zeeman, T. Henry, D. Rodier, K. Moran, B. Meylan, and P. Ranslow Estimating toxicity of industrial chemicals to aquatic organisms using the ECOSAR (ECOlogical Structure Activity Relationship) Class Program. MS-Windows Version 1.00. U.S. Environmental Protection Agency (2009). Available at http://www.epa.gov/oppt/newchems/tools/ecosartechfinal.pdf
12. E.M. Hulzebos and R. Posthumus, (Q)SARs: Gatekeepers against risk on chemical?, SAR QSAR Env. Res. 14 (2003), pp. 285-316.
13. C.L. Russom, and S.J. Broderius, A chronic aquatic toxicity database for development of predictive toxicology models for industrial organic chemicals. U.S. EPA, Environmental Research Laboratory-Duluth, MN, USA. Deliverable No. 8477. PPA: L104/G/2013, 1991.
14. N. Ahmad, D. Benoit, L. Brooke, D. Call, A. Carlson, D. Defoe, J. Huot, A. Moriarity, J. Richter, P. Shubat, and G. Veith, Toxicity of selected uncoupling and acetylcholinesteraseinhibiting pesticides to the fathead minnow (Pimephales promelas). In Pesticides in Terrestrial and Aquatic Environments, D.L.Weigmann, ed., Proc. Natl. Res. Conf., Virginia Polytechnic Inst. and State Univ., Blacksburg, VA, US, 1989, pp. 317-336.
15. A.E. Lemke, E. Durhan, and T. Felhaber, Evaluation of a fathead minnow Pimephales promelas embryo-larval test guideline using acenaphthene and isophorone. U.S. EPA Environmental Research Laboratory-Duluth, MN, USA. U.S. EPA Report No. 600/3-83-062, 1983.
16. G.H. Panter, T.H. Hutchinson, K.S. Hurd, J. Bamforth, R.D. Stanley, S. Duffell, A. Hargreaves, S. Gimeno, and C.R. Tyle, Development of chronic tests for endocrine active chemicals: Part 1. An extended fish Early-Life Stage test for oestrogenic active chemicals in the fathead minnow (Pimephales promelas), Aquat. Toxicol. 77 (2006), pp. 279-290.
17. The Academy of Natural Sciences, Early Life Stage studies using the fathead minnow (Pimephales promelas) to assess the effects of isophorone and acenaphthene, Div. Limnol. Ecol., Philadelphia, PA, Manuscript Submission to U.S. EPA, Cincinnati, OH, USA, 1981.
18. A.D. Arthur and D.G. Dixon, Effects of rearing density on the growth response of juvenile fathead minnow (Pimephales promelas) under toxicant-induced stress, Can. J. Fish. Aquat. Sci. 51 (1994), pp. 365-371.
19. G.A. LeBlanc, Comparative structure-toxicity relationships between acute and chronic effects to aquatic organisms, in QSAR in Environmental Toxicology, K.L.E. Kaiser, ed., D. Reidel Publ. Co., Dordrecht, Holland, 1984, pp. 235-260.
20. EG & G, Bionomics, The toxicity of o-chlorotoluene to fathead minnow (Pimephales promelas) embryos and larvae. Toxicity test report submitted to Hooker Chemicals & Plastics Corporation, Niagara Falls, New York. Report #BW-82-7-1235. E.G. & G., Bionomics, Wareham, Massachusetts, 1982.
21. C.L. Russom, Acute and Early Life Stage toxicity data. June 21 Memo from U.S. EPA, Duluth, MN. to R. Spehar U.S. EPA, Duluth, 1993.
22. M.G. Barron and I.R. Adelman, Nucleic acid, protein content, and growth of larval fish sublethallity exposed to various toxicants, Canad. J. Fish. Aquat. Sci. 41 (1984), pp. 141-150.
23. E.W. Devlin, J.D. Brammer, and R.L. Puyear, Acute toxicity of toluene to three age groups of fathead minnows (Pimephales promelas), Bull. Environm. Contam. Toxicol. 29 (1982), pp. 12-17.
24. A.T. Hall, Reproductive and behavioral toxicity of anthracene in the fathead minnow (Pimephales promelas), Ph.D. Thesis, Miami Univ. OH, USA, 1993.
25. J.V. Brian, C.A. Harris, M. Scholze, A. Kortenkamp, P. Booy, M. Lamoree, G. Pojana, N. Jonkers, A. Marcomini, and J.P. Sumpter, Evidence of estrogenic mixture effects on the reproductive performance of fish, Environ. Sci. Toxicol. 41 (2007), pp. 337-344.
26. D.J. Call, L.T. Brooke, M.L. Knuth, S.H. Poirier, and M.D. Hoglund, Fish subchronic toxicity prediction model for industrial organic chemicals that produce narcosis, Environ. Toxicol. Chem. 4 (1985), pp. 335-341.
27. R.L. Spehar, S. Poucher, L.T. Brooke, D.J. Hansen, D. Champlin, and D.A. Cox, Comparative toxicity of fluoranthene to freshwater and saltwater species under fluorescent and ultraviolet light, Arch. Environ. Contam. Toxicol. 37 (1999), pp. 496-502.
28. T.J. Ward and R.L. Boeri, Early Life Stage toxicity of nonylphenol to the fathead minnow, Pimephales promelas, Final Report of the Chemical Manufacturers Association, Washington, DC, USA, 1991.
29. P.P. Roy, S. Paul, I. Mitra, and K. Roy, On two novel parameters for validation of predictive QSAR models, Molecules, 14 (2009), pp. 1660-1701.
30. A.C. Atkinson, Plots, transformations and regression, Clarendon Press, Oxford, 1985.
31. A. Golbraikh and A. Tropsha, Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection, J. Comput.-Aided Mol. Des. 16 (2002), pp. 357-369.
32. E.M. de Haas and T. Bouwman, Internal and external validation of the long-term QSARs for neutral organics to fish, daphnids and algae. TNO Report V9176. TNO Quality of Life, The Netherlands, 2010.
33. J.V. Nabholz, R.G. Clements, M.G. Zeeman, K.C. Osborn, and R. Wedge, Validation of structure activity relationships used by the U.S. EPA's office of pollution prevention and toxics for the environmental hazard assessment of industrial chemicals, Environ. Toxicol. Risk Assess. 2 (1993), pp. 571-590.