Use of quantitative structural analysis to predict fish bioconcentration factors for pesticides

Journal of Agricultural and Food Chemistry

Volumn 57, Issue 3, 2009, Pages 958-967

  Jackson, Scott H ^a   Cowan Ellsberry, Christina E ^b   Thomas, Gareth ^c  

^a BASF CORPORATION   (United States)

^b PROCTER AND GAMBLE COMPANY   (United States)

^c LANCASTER UNIVERSITY   (United Kingdom)

Author keywords

BCF; Bioaccumulation; Fish; Pesticide; QSAR; Structural analysis

Indexed keywords

LEPOMIS MACROCHIRUS;

PESTICIDE;

ANIMAL; ARTICLE; CHEMISTRY; COMPUTER PROGRAM; FISH; METABOLISM; PERCIFORMES; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS; REPRODUCIBILITY; SENSITIVITY AND SPECIFICITY;

ANIMALS; FISHES; METABOLISM; PERCIFORMES; PESTICIDES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REGRESSION ANALYSIS; REPRODUCIBILITY OF RESULTS; SENSITIVITY AND SPECIFICITY; SOFTWARE;

EID: 61449195387     PISSN: 00218561     EISSN: None     Source Type: Journal    
DOI: 10.1021/jf803064z     Document Type: Article

References (18)

1. OECD (Organization for Economic Cooperation and Development), 1996. Bioconcentration: Flow-through Fish Tests, 305, last updated 14 June 1996; Paris, France.
2. Barber, M. C. A review and comparison of models for predicting dynamic chemical biocentration in fish. Environ. Toxicol. Chem. 2003, 22, 1963-1992.
3. U.S. EPA Environmental Fate Database, http://cfpub.epa.gov/pfate/home. cfm.
4. OPPTS Harmonized Test Guidelines, Series 850 Ecological Effects Test Guidelines, http://www.epa.gov/opptsfrs/publications/OPPTS-Harmonized/850- Ecological-Effects-Test-Guidelines/Drafts/.
5. Veith, G. D.; Mace, K. J.; Petrocelli, S. R.; Carol, J. An evaluation of using partition coefficients and water solubilities to estimate bioconcentration factors for organic chemicals in fish In Aq. Tox. STP 707; Eaton, J. G., Parish, P. R., Hendricks, A. C., Eds.; American Society for Testing and Materials: Philadelphia, PA, 1980; pp 116-129.
6. FOOTPRINT Pesticide Properties Database, http://sitem.herts.ac.uk/aeru/ footprint/en/.
7. MDL QSAR, Quantitative Structure-Activity Relationship Software; MDL Information Systems: San Leandro, CA, 2006.
8. Origin 7.5: 2003 Scientific Graphing and Analysis Software, OriginLab Corp., Northhampton, MA.
9. National Center for Biotechnology Information, http://pubchem.ncbi.nlm. nih.gov/.
10. Bermudez-Saldana, J. M.; Cronin, M. T. D. Quantitative structure-activity relationships for the toxicity of organophosphous and carbamate pesticides to the tainbow trout Onchorhyncus mykiss. Pest Manag. Sci. 2006, 62, 819-831.
11. Gramatica, P. Principles of QSAR models validation: internal and external. QSAR Comb. Sci. 2007, 26, 694-701.
12. Microsoft Office Excel 2003 Analysis ToolPak, Microsoft Corp., Redmond, WA.
13. Aldworth, J.; Jackson, S. H. A systematic approach for determining proper selection of regression models for analysis of environmental fate datasets Pest Manag. Sci. 2008.
14. De Wolf, W.; de Bruijn, J. H. M.; Seinen, W.; Hermens, J. L. M. Influence of biotransformation on the relationship between bioconcentration factors and octanol-water partition coefficients. Environ. Sci. Technol. 1992, 26, 1197-1201.
15. Meylan, W. M.; Howard, P. H.; Boethling, R. S.; Aronson, D; Printup, H.; Gouchie, S. Improved method for estimating bioconcentration/bioaccumulation factor from octanol/water partition coefficient. Environ. Toxicol. Chem. 1999, 18, 664-672.
16. Kelly, B. C.; Gobas, F. A. P. C.; McLachlan, M. S. Intestinal absorption and biomagnificatioin of organic contaminants in fish, wildlife, and humans. Environ. Toxicol. Chem. 2004, 23, 2324-2336.
17. Mcgeer, J. C.; Brix, K. V.; Skeaff, J. M.; Deforest, D. K.; Brigham, William, S. I.; Adams, J.; Green, A. Inverse relationship between bioconcentration factor and exposure concentration for metals: implications for hazard assessment of metals in the aquatic environment. Environ. Toxicol. Chem. 2003, 22, 1017-1037.
18. Franke, C. How meaningful is the bioconcentration factor for risk assessment? Chemosphere 1996, 32, 1897-1905.