Calculation of physico-chemical and environmental fate properties

Issues in Toxicology

Volumn , Issue , 2010, Pages 118-147

  Webb, T H ^a   Morlacci, L A ^a  

^a SRC INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84897548839     PISSN: 17577179     EISSN: 17577187     Source Type: Book Series    
DOI: None     Document Type: Article

References (68)

1. R. S. Boethling, P. H. Howard and W. M. Meylan, Environ. Toxicol. Chem., 2004, 23, 2290.
2. R. S. Boethling and D. Mackay, Handbook of Property Estimation Methods for Chemicals, Environmental and Health Sciences, CRC Press, Boca Raton, FL, 2000.
3. J. C. Dearden, Environ. Toxicol. Chem., 2003, 22, 1696.
4. P. H. Howard, W. M. Meylan, in Quantitative Structure-Activity Relationships in Environmental Science VII, ed. F. Chen and G. Schüürrman, SETAC, Pensacola, FL, 1997, pp. 185-205.
5. Chemical Abstracts Service (CAS) Registry file, American Chemical Society, http://stnweb.cas.org [accessed March 2010].
6. Chem ID Plus Advanced, US National Library of Medicine, http://chem.sis.nlm.nih.gov/chemidplus/ [accessed March 2010].
7. Chem Bio Finder, Cambridge Soft Corporation, www.cambridgesoft.com [accessed March 2010].
8. Physical Properties Database (PHYSPROPr), SRC, Inc., Syracuse, NY, www.syrres.com/what-we-do/product.aspx?id133 [accessed March 2010].
9. EPI Suitet, v.4.00, US Environmental Protection Agency, Washington DC, 2009, www.epa.gov/oppt/exposure/pubs/episuite.htm [accessed March 2010].
10. Environmental Fate Data Base (EFDB), SRC, Inc., Syracuse, NY, www.srcinc.com/what-we-do/efdb.aspx [accessed March 2010].
11. Hazardous Substances Data Bank (HSDB), US National Library of Medicine, http://toxnet.nlm.nih.gov/ [accessed March 2010].
12. ACD/Phys Chem Suite, Advanced Chemistry Development Inc., www.acdlabs.com [accessed March 2010].
13. SPARC (SPARC Performs Automated Reasoning in Chemistry), v.4.2, US Environmental Protection Agency, Washington DC, 2007 http://ibmlc2.chem.uga.edu/ sparc [accessed March 2010].
14. ClogP v.4.0, Biobyte Corporation, Claremont, CA, 1993-2003, www.biobyte.com/bb/prod/clogp40.html [accessed March 2010].
15. M. T. D. Cronin and D. J. Livingstone, Predicting Chemical Toxicity and Fate, CRC Press, Boca Raton, FL, 2004.
16. J. C. Dearden and G. Schüürrman, Environ. Toxicol. Chem., 2003, 22, 1755.
17. R. Mannhold, G. I. Poda, C. Ostermann and I. V. Tetko, J. Pharm. Sci., 2009, 98, 861.
18. Y. Sakuratani, K. Kasai, Y. Noguchi and J. Yamada, QSAR Comb. Sci., 2007, 26, 109.
19. A. A. Patrauskas and E. A. Kolovanov, Perspectives in Drug Discovery and Design, 2000, 19, 99.
20. ECOSARt; ECOWIN v.1.00, US Environmental Protection Agency, Washington DC, 2000, available as part of EPI Suitet, www.epa.gov/oppt/exposure/pubs/ episuite.htm [accessed March 2010].
21. A. Leo and D. Hoekman, Perspectives in Drug Discovery and Design, 2000, 18, 19.
22. R. A. Scherrer and S. M. Howard, J. Med. Chem., 1977, 20, 53.
23. A. Leo, in Handbook of Property Estimation Methods for Chemicals** Environmental and Health Sciences, ed. R. S. Boethling and D. Mackay, CRC Press, Boca Raton, FL, 2000, pp. 89-114.
24. KOWWIN™, US Environmental Protection Agency, Washington DC, 2000, available as part of EPI Suitet, www.epa.gov/oppt/exposure/pubs/episuite.htm [accessed March 2010].
25. W. M. Meylan and P. H. Howard, J. Pharm. Sci., 1995, 84, 83.
26. A. Leo, Chem. Rev., 1993, 93, 1281.
27. S. H. Hilal, S. W. Karickhoff and L. A. Carreira, QSAR Comb. Sci., 2004, 23, 709.
28. P. Flory, J. Chem. Phys., 1942, 10, 51.
29. M. L. Huggins, J. Am. Chem. Soc., 1942, 64, 1712.
30. S. C. DeVito, in Handbook of Property Estimation Methods for Chemicals, Environmental and Health Sciences, ed. R. S. Boethling and D. Mackay, CRC Press, Boca Raton, FL, 2000, pp. 261-278.
31. D. Mackay, in Handbook of Property Estimation Methods for Chemicals** Environmental and Health Sciences, ed. R. S. Boethling and D. Mackay, CRC Press, Boca Raton, FL, 2000, pp. 125-139.
32. WSKOWWIN™, US Environmental Protection Agency, Washington DC, 2000, available as part of EPI Suitet, www.epa.gov/oppt/exposure/pubs/episuite.htm [accessed March 2010].
33. W. M. Meylan, P. H. Howard and R. S. Boethling, Environ. Toxicol. Chem., 1996, 15, 100.
34. WATERNT™, US Environmental Protection Agency, Washington DC, 2000, available as part of EPI Suitet, www.epa.gov/oppt/exposure/pubs/episuite.htm [accessed March 2010].
35. S. H. Hilal and S. W. Karickhoff, Quant. Struct.-Act. Relat., 1995, 14, 348.
36. M. L. Sage and G. W. Sage, in Handbook of Property Estimation Methods for Chemicals, Environmental and Health Sciences, ed. R. S. Boethling and D. Mackay, CRC Press, Boca Raton, FL, 2000, pp. 53-65.
37. C. Antoine, C. R. Seances Acad. Sci., 1888, 107, 681.
38. C. F. Grain, in Handbook of Chemical Property Estimation Methods, ed. W. J. Lyman, W. F. Reehl and D. F. Rosenblatt, McGraw-Hill, New York, 1982, Chapter 14, pp. 1-20.
39. MPBPWIN™, US Environmental Protection Agency, Washington DC, 2000, available as part of EPI Suitet, www.epa.gov/oppt/exposure/pubs/episuite.htm [accessed March 2010].
40. S. H. Hilal, S. W. Karickhoff and L. A. Carriera, QSAR Comb. Sci., 2003, 22, 565.
41. W. J. Lyman, in Handbook of Property Estimation Methods for Chemicals, Environmental and Health Sciences, ed. R. S. Boethling and D. Mackay, CRC Press, Boca Raton FL, 2000, pp. 29-51.
42. S. E. Stein and R. L. Brown, J. Chem. Inf. Comp. Sci., 1994, 34, 581.
43. M. Tesconi and S. Yalkowski, in Handbook of Property Estimation Methods for Chemicals, Environmental and Health Sciences, ed. R. S. Boethling and D. Mackay, CRC Press, Boca Raton, FL, 2000, pp. 3-27.
44. K. G. Joback and R. C. Reid, Chem. Eng. Commun., 1987, 57, 233.
45. P. I. Gold and G. J. Ogle, Chem. Eng., 1969, 76, 119.
46. D. Mackay, W. Y. Shiu and K. C. Ma, in Handbook of Property Estimation Methods for Chemicals, Environmental and Health Sciences, ed. R. S. Boethling and D. Mackay, CRC Press, Boca Raton, FL, 2000, pp. 69-87.
47. HENRYWIN™, US Environmental Protection Agency, Washington DC, 2000, available as part of EPI Suitet, www.epa.gov/oppt/exposure/pubs/episuite.htm [accessed March 2010].
48. W. M. Meylan and P. H. Howard, Environ. Toxicol. Chem., 1991, 10, 1283.
49. J. Hine and P. K Mookerjee, J. Org. Chem., 1975, 40, 292.
50. S. H. Hilal, S. N. Ayyampalayam and L. A. Carriera, Environ. Sci. Technol., 2008, 42, 9231.
51. W. J. Doucette, in Handbook of Property Estimation Methods for Chemicals, Environmental and Health Sciences, ed. R. S. Boethling and D. Mackay, CRC Press, Boca Raton, FL, 2000, pp. 141-190.
52. W. J. Lyman, in Handbook of Chemical Property Estimation Methods, Environmental Behavior of Organic Compounds, ed. W. J. Lyman, W. F. Reehl and D. H. Rosenblatt, McGraw-Hill, New York, 1982, Chapter 4, pp. 1-33.
53. KOCWIN™, US Environmental Protection Agency, Washington DC, 2000, available as part of EPI Suitet, www.epa.gov/oppt/exposure/pubs/episuite.htm [accessed March 2010].
54. W. Meylan, P. H. Howard and R. S. Boethling, Environ. Sci. Technol., 1992, 26, 1560.
55. US Environmental Protection Agency, 40 CFR Part 372, Federal Register, 1999, 64(209), 58666.
56. B. D. Rodan, D. W. Pennington, N. Eckley and R. S. Boethling, Environ. Sci. Technol., 1999, 33, 3482.
57. Regulation (EC) No. 1907/2006 of the European Parliament and of the Council of 18 December 2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals Agency, amending Directive 1999/45/EC 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, Off. J. Eur. Union, 2006, L396, 383.
58. P. H. Howard, in Handbook of Property Estimation Methods for Chemicals, Environmental and Health Sciences, ed. R. S. Boethling and D. Mackay, CRC Press, Boca Raton, FL, 2000, pp. 281-310.
59. R. S. Boethling, E. Somme and D. DiFiore, Chem. Rev., 2007, 107, 2207.
60. BIOWIN™, US Environmental Protection Agency, Washington DC, 2000, available as part of EPI Suitet, www.epa.gov/oppt/exposure/pubs/episuite.htm [accessed March 2010].
61. R. S. Boethling, P. H. Howard, W. Meylan, W. Stiteler, J. Beauman and N. Tirado, Environ. Sci. Technol., 1994, 28, 459.
62. W. Meylan, R. Boethling, D. Aronson, P. Howard and J. Tunkel, Environ. Toxicol. Chem., 2007, 26, 1785.
63. D. Aronson, R. Boethling, P. Howard and W. Stiteler, Chemosphere, 2006, 63, 1953.
64. F. A. P. C. Gobas and H. A. Morrison, in Handbook of Property Estimation Methods for Chemicals, Environmental and Health Sciences, ed. R. S. Boethling and D. Mackay, CRC Press, Boca Raton, FL, 2000, pp. 189-231.
65. J. A. Arnot and F. A. P. C. Gobas, QSAR Comb. Sci., 2003, 22, 337.
66. BCFBAF™, US Environmental Protection Agency, Washington DC, 2000, available as part of EPI Suitet, www.epa.gov/oppt/exposure/pubs/episuite.htm [accessed March 2010].
67. W. M. Meylan, P. H. Howard, R. S. Boethling, D. Aronson, H. Printup and S. Gouchie, Environ. Toxicol. Chem., 1999, 18, 664.
68. PBT Profiler v.1.203, US Environmental Protection Agency and Syracuse Research Corporation (SRC), 2006, www.pbtprofiler.net [accessed March 2010].