QSPR as a support for the EU REACH regulation and rational design of environmentally safer chemicals: PBT identification from molecular structure

Green Chemistry

Volumn 12, Issue 5, 2010, Pages 836-84

  Papa, Ester ^a   Gramatica, Paola ^a  

^a UNIVERSITY OF INSUBRIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77952371030     PISSN: 14639262     EISSN: 14639270     Source Type: Journal    
DOI: 10.1039/b923843c     Document Type: Article

References (34)

1. CAS Registry, available at: http://www.cas.org/cgi-bin/cas/regreport.pl.
2. REACH Regulation (EC), No 1907/2006, available at: http://eur-lex.europa.eu/LexUriServ/site/en/oj/2006/l_396/l_39620061230en00010849.pdf.
3. Guidance on Information Requirements and Chemical Safety Assessment, European Chemicals Agency, 2008, available at: http://guidance.echa.europa.eu/docs/guidance:document/information_requirements_r11_en.pdf?vers=20_08_08.
4. J. Arnot F. A. P. C. Gobas Environ. Rev. 2006 14 257.
5. J. Arnot D. Mackay Environ. Sci. Technol. 2008 42 4648.
6. A. V. Weisbrod L. P. Burkhard J. Arnot O. Mekenyan P. H. Howard C. Russom R. Boethling Y. Sakuratani T. Traas T. Bridges C. Lutz M. Bonnell K. Woodburn T. Parkerton Environ. Health Perspect 2007 15 255.
7. Stockholm Convention on Persistent Organic Pollutants, United Nations Environment Program, Geneva, Switzerland, 2001, available at: http://www.pops.int.
8. D. Muir P. H. Howard Environ. Sci. Technol. 2006 40 7157.
9. Toxic Substances Management Policy. Persistence and Bioaccumulation Criteria, Environment Canada, Ottawa, ON, 1995, En 40-499./1, 2.E.
10. U.S. EPA, Fed. Regist. 1998 63, 192, 53417.
11. PBT-Profiler, U.S. EPA, available at: http://www.pbtprofiler.net.
12. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.00, United States Environmental Protection Agency, Washington, DC, USA, 2009.
13. L. Carlsen J. D. Walker QSAR Comb. Sci. 2003 22 49.
14. O. G. Mekenyan S. D. Dimitrov T. S. Pavlov G. D. Veith SAR QSAR Environ. Res. 2005 16 103.
15. P. Anastas and J. Warner, Green Chemistry: Theory and Practice, Oxford University Press, New York, 1998.
16. K. Kummerer Green Chem. 2007 9 899.
17. P. Gramatica E. Papa Environ. Sci. Technol. 2007 41 2833.
18. P. Gramatica E. Papa QSAR Comb. Sci. 2005 24 953.
19. E. Papa F. Villa P. Gramatica J. Chem. Inf. Model. 2005 45 1256.
20. D. Mackay, M. Y. Shiu and K. C. Ma, Physical-Chemical properties and Environmental Fate Handbook, CRCnet-BASE CD-ROM, Chapman and Hall/CRC, Boca Raton, FL (USA), 2000.
21. J. E. Jackson, A User’s Guide to Principal Components, Wiley, New York, 1991.
22. SCAN Software for Chemometric Analysis, ver. 1.1 for Windows, Minitab (USA), 1995.
23. HyperChem, rel. 7.03 for Windows, Autodesk, Inc., Sausalito, CA (USA), 2002.
24. DRAGON for Windows (Software for molecular descriptors calculation) ver.5.5, Talete srl, Milano, Italy, 2007.
25. MOBY DIGS Professional for Windows (Software for Multilinear Regression Analysis and Variable Subset Selection by Genetic Algorithm) ver. 1.0 beta, Talete srl, Milano, Italy2004.
26. A. Tropsha P. Gramatica V. K. Gombar QSAR Comb. Sci. 2003 22 69.
27. P. Gramatica QSAR Comb. Sci. 2007 26 694.
28. OECD Principles for the Validation, for Regulatory Purposes, of (Q)SAR Models, Organisation for Economic Co-operation and Development, available at: http://www.oecd.org/dataoecd/33/37/37849783.pdf.
29. A. C. Atkinson, Plots, transformations and regression, Clarendon Press, Oxford, UK, 1985.
30. P. Gramatica M. Corradi V. Consonni Chemosphere 2000 41 763.
31. L. B. Kier L. H. Hall J. W. Frazer J. Math. Chem. 1991 7 229.
32. P. Gramatica E. Giani E. Papa J. Mol. Graphics Modell. 2007 25 755.
33. E. Papa P. Gramatica J. Mol. Graphics Modell. 2008 27 59.
34. Domestic Substances List Categorization and Screening Program, Environment Canada, available at: http://www.ec.gc.ca/substances/ese/eng/dsl/dslprog.cfm.