Definition of the structural domain of the baseline non-polar narcosis model for Tetrahymena pyriformis

SAR and QSAR in Environmental Research

Volumn 19, Issue 7-8, 2008, Pages 751-783

  Ellison, C M ^a   Cronin, M T D ^a   Madden, J C ^a   Schultz, T W ^a,b  

^a LIVERPOOL JOHN MOORES UNIVERSITY   (United Kingdom)

^b UNIVERSITY OF TENNESSEE   (United States)

Author keywords

Applicability domain; Non polar narcosis; Quantitative structure activity relationship (QSAR); Tetrahymena pyriformis; Toxicity

Indexed keywords

COMPUTATIONAL CHEMISTRY; FORECASTING; KETONES; MOLECULAR GRAPHICS;

1-OCTANOL; APPLICABILITY DOMAIN; HIGH QUALITY; NON-POLAR; NON-POLAR NARCOSIS; POLAR NARCOTICS; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; STRUCTURAL DOMAINS; TETRAHYMENA PYRIFORMIS;

TOXICITY;

TETRAHYMENA PYRIFORMIS;

EID: 57349086321     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10629360802550366     Document Type: Conference Paper

References (23)

1. H. Könemann, Quantitative structure-activity-relationships in fish toxicity studies. 1. Relationship for 50 industrial pollutants, Toxicology 19 (1981), pp. 209-221.
2. G.D. Veith, D.J. Call, and L.T. Brooke, Structure toxicity relationships for the fathead minnow, Pimephales promelas: narcotic industrial-chemicals, Can. J. Fish. Aquat. Sci. 40 (1983), pp. 743-748.
3. T.W. Schultz and M. Tichy, Structure-toxicity relationships for unsaturated alcohols to Tetrahymena pyriformis - C5 and C6 analogs and primary propargylic alcohols, Bull. Environ. Contam. Toxicol. 51 (1993), pp. 681-688.
4. S.H. Roth, Membrane and cellular actions of anaesthetic agents, Fed. Proc. 39 (1980), pp. 1595-1599.
5. A.P. van Wezel and A. Opperhuizen, Narcosis due to environmental-pollutants in aquatic organisms - residue-based toxicity, mechanisms, and membrane burdens, Crit. Rev. Toxicol. 25 (1995), pp. 255-279.
6. A.O. Aptula and D.W. Roberts, Mechanistic applicability domains for non animal-based prediction of toxicological end points: general principles and application to reactive toxicity, Chem. Res. Toxicol. 19 (2006), pp. 1097-1105.
7. T.I. Netzeva, A.P. Worth, T. 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.D. Tong, G. Veith, and C.H. Yang, 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 (2005), pp. 155-173.
8. I. Kahn, U. Maran, E. Benfenati, T.I. Netzeva, T.W. Schultz, and M.T.D. Cronin, Comparative quantitative structure activity-activity relationships for toxicity to Tetrahymana pyriformis and Pimephales promelas, Altern. Lab. Anim. 35 (2007), pp. 15-24.
9. T.W. Schultz, Tetratox: Tetrahymena pyriformis population growth impairment endpoint - a surrogate for fish lethality, Toxicol. Method. 7 (1997), pp. 289-309.
10. H.J.M. Verhaar, E.U. Ramos, and J.L.M. Hermens, Classifying environmental pollutants. 2. Separation of class 1 (baseline toxicity) and class 2 ('polar narcosis') type compounds based on chemical descriptors, J. Chemom. 10 (1996), pp. 149-162.
11. T.W. Schultz, M.T.D. Cronin, T.I. Netzeva, and A.O. Aptula, Structure-toxicity relationships for aliphatic chemicals evaluated with Tetrahymena pyriformis, Chem. Res. Toxicol. 15 (2002), pp. 1602-1609.
12. H.J.M. Verhaar, C.J. van Leeuwen, and J.L.M. Hermens, Classifying environmental pollutants.1. Structure-activity relationships for prediction of aquatic toxicity, Chemosphere 25 (1992), pp. 471-491.
13. D.J. Finney, Probit Analysis, 3rd ed., Cambridge University Press, Cambridge, England, 1971.
14. U.S. Environmental Protection Agency, KOWWIN. Available at http://www.epa.gov/oppt/exposure/pubs/episuite.htm
15. M. Nagao, T. Yahagi, Y. Seino, T. Sugimura, and N. Ito, Mutagenicities of quinoline and its derivatives, Mutat. Res. 42 (1977), pp. 335-342.
16. M. Nendza and A. Wenzel, Discriminating toxicant classes by mode of action - 1. (Eco)toxicity profiles, Environ. Sci. Pollut. Res. 13 (2006), pp. 192-203.
17. G.D. Veith and S.J. Broderius, Rules for distinguishing toxicants that cause type-I and type-II narcosis syndromes, Environ. Health Persp. 87 (1990), pp. 207-211.
18. Anon, Toxicological profile for hexachlorobenzene. Agency for Toxic Substances and Diseases Registry Report, U.S. department of health and human services (2002). Available at http://www.atsdr.cdc.gov/toxprofiles/tp90. pdf
19. A.P. Worth, T. Hartung, and C.J. van Leeuwen, The role of the European Centre for the Validation of Alternative Methods (ECVAM) in the validation of (Q)SARs, SAR QSAR Environ. Res. 15 (2004), pp. 345-358.
20. T.W. Schultz, M. Hewitt, T.I. Netzeva, and M.T.D. Cronin, Assessing applicability domains of toxicological QSARs: definition, confidence in predicted values, and the role of mechanisms of action, QSAR Comb. Sci. 26 (2007), pp. 238-254.
21. A.P. Worth, A. Bassan, A. Gallegos, T.I. Netzeva, G. Patlewicz, M. Pavan, I. Tsakovska, and M. Vracko, (Q)SAR applicability domain, in The Characterisation of (Quantitative) Structure-Activity Relationships: Preliminary Guidance, European Chemicals Bureau, Ispra, Italy, eds. 2005 pp. 17-28. Available at http://ecb.jrc.it/qsar/publications/
22. S. Dimitrov, G. Dimitrova, T. Pavlov, N. Dimitrova, G. Patlewicz, J. Niemela, and O. Mekenyan, A stepwise approach for defining the applicability domain of SAR and QSAR models, J. Chem. Inf. Model. 45, (2005), pp. 839-849.
23. J.C. Dearden and M.T.D. Cronin, Quantitative structure-activity relationships (QSAR) in drug design, in Introduction to the Principles of Drug Design and Action, H.J. Smith, ed., Taylor and Francis Group, Florida, 2006, pp. 185-211.