Prediction of acute toxicity in fish by using QSAR methods and chemical modes of action

Journal of Enzyme Inhibition and Medicinal Chemistry

Volumn 25, Issue 2, 2010, Pages 195-203

  Lozano, Sylvain ^a   Lescot, Elodie ^a   Halm, Marie Pierre ^a   Lepailleur, Alban ^a   Bureau, Ronan ^a   Rault, Sylvain ^a  

^a CENTRE D ETUDES ET DE RECHERCHE SUR LE MÉDICAMENT DE NORMANDIE   (France)

Author keywords

Classifications; Fathead minnow; LC50; QSAR; mode of action

Indexed keywords

ACUTE TOXICITY; ANESTHESIA; BAYES THEOREM; CHEMICAL MODEL; CONFERENCE PAPER; FISH; NONHUMAN; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

ACUTE TOXICITY TESTS; ANIMALS; BAYES THEOREM; COMPUTATIONAL BIOLOGY; DATABASES, FACTUAL; FISHES; MODELS, CHEMICAL; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; STUPOR; UNITED STATES; UNITED STATES ENVIRONMENTAL PROTECTION AGENCY;

CYPRINIDAE; HUMAN PAPILLOMAVIRUS; PIMEPHALES PROMELAS;

EID: 77949457638     PISSN: 14756366     EISSN: 14756374     Source Type: Journal    
DOI: 10.3109/14756360903169857     Document Type: Conference Paper

References (28)

1. Haigh N. A brief history of EU regulation on chemicals. In: Weill C, ed.European Proposal for Chemicals Regulation: REACH and Beyond. Paris: IDDRI, 2005:29-32.
2. REACH. http://ec.europa.eu/environment/chemicals/reach/reach- intro.htm.
3. European Commission. White Paper on the Strategy for a Future Chemicals Policy. Brussels: EC, 2001:88.
4. European Commission. Assessment of additional testing needs under REACH. Effects of (Q)SARS, risk based testing and voluntary industry initiatives. Brussels: EC, 2003.
5. OECD. OECD Principles for the Validation, for Regulatory Purpose, of (Quantitative) Structure-Activity Relationships Models. Paris: OECD, 2004.
6. Russom CL, Bradbury SP, Broderius SJ, Hammermeister DE, Drummond RA. Predicting modes of toxic action from chemical structure: acute toxicity in the fathead minnow (pimephales promelas). Environ Toxicol Chem 1997;16:948-967
7. Verhaar HJM, van Leeuwen CJ, Hermens JLM. Classifying environmental pollutants. Chemosphere 1992;25:471-491
8. Bradbury SP. Quantitative structure-activity relationships and ecological risk assessment: an overview of predictive aquatic toxicology research. Toxicol Lett 1995;79:229-237
9. Faucon JC, Bureau R, Faisant J, Briens F, Rault S. Prediction of the fish acute toxicity from heterogeneous data coming from notification files. Chemosphere 1999;38:3261-3276
10. TOPKAT. http://www.accelrys.com/products/topkat/.
11. ECB. http://ecb.jrc.ec.europa.eu/.
12. EPAFHM. http://www.epa.gov/ncct/dsstox/sdf-epafhm.html.
13. European Chemical Bureau. QSAR model for narcosis (general) to fathead minnow, including non-polar (NPN) and polar (PN) narcosis. 2008. http://ecb.jrc.it/qsar/qsar-tools/qrf/QMRF-v1.2- FishTox.pdf.
14. Netzeva TI, Aptula AO, Benfenati E, Cronin MTD, Gini G, Lessigiarska I, et al. Description of the electronic structure of organic chemicals using semiempirical and ab initio methods for development of toxicological QSARs. J Chem Inf Model 2005;45:106-114
15. Leo AJ. Calculating log Poct from structures. Chem Rev 1993;93:1281-1306
16. Meylan WM, Howard PH. Atom/fragment contribution method for estimating octanol-water partition coefficients. J Pharm Sci 1995;84:83-92.
17. Pipeline Pilot. San Diego: SciTegic, Inc. http://www.scitegic.com/.
18. Hassan M, Brown R, Varma-O'Brien S, Rogers D. Cheminformatics analysis and learning in a data pipelining environment. Mol Divers 2006;10:283-299
19. Toxtree. http://ecb.jrc.ec.europa.eu/qsar/home.php?CONTENU = / qsar/qsar-tools/qsar-tools-toxtree.php.
20. Tipnis UR, He GY. Mechanism of polyamine toxicity in cultured cardiac myocytes. Toxicol In Vitro 1998;12:233-240
21. Olanow CW. Rationale for considering that propargylamines might be neuroprotective in Parkinson's disease. Neurology 2006; 66:S69-79.
22. Banijamali AR, Xu Y, Strunk RJ, Gay MH, Ellis MC, Putterman GJ, et al. Identification of metabolites of [1,2,3-13C]propargyl alcohol in rat urine by 13C NMR and mass spectrometry. J Agric Food Chem 1999;47:1717-1729
23. US Environmental Protection Agency. Toxicological review of 1,3- dichloropropene. 2000. http://www.epa.gov/ncea/iris/toxreviews/0224- tr.pdf.
24. Hussain SM, Frazier JM. Cellular toxicity of hydrazine in primary rat hepatocytes. Toxicol Sci 2002;69:424-432
25. Castro CE, O'Shea SK, Wang W, Bartnicki EW. Biodehalogenation: oxidative and hydrolytic pathways in the transformations of acetonitrile, chloroacetonitrile, chloroacetic acid, and chloroacetamide by Methylosinus trichosporium OB-3b. Environ Sci Technol 1996;30:1180-1184
26. Cronin MTD, Gregory BW, Schultz TW. Quantitative structure-activity analyses of nitrobenzene toxicity to Tetrahymena pyriformis. Chem Res Toxicol 1998;11:902-908
27. Meng Z, Wei Y, Xu D, Hao S, Hu J. Effect of 2-allylphenol against Botrytis cinerea Pers., and its residue in tomato fruit. Crop Protect 2007;26:1711-1715
28. Rompelberg CJ, Ploemen JH, Jespersen S, van der Greef J, Verhagen H, van Bladeren PJ. Inhibition of rat, mouse, and human glutathione S-transferase by eugenol and its oxidation products. Chem Biol Interact 1996;99:85-97.