Prediction of physicochemical properties of organic compounds from 2D molecular structure - Fragment methods vs. LFER models

Chimia

Volumn 60, Issue 10, 2006, Pages 691-698

  Schüürmann, Gerrit ^a,b   Ebert, Ralf Uwe ^a   Kühne, Ralph ^a  

^a HELMHOLTZ CENTRE FOR ENVIRONMENTAL RESEARCH UFZ   (Germany)

^b TU BERGAKADEMIE FREIBERG   (Germany)

Author keywords

Abraham model; Fragment method; Henry's law constant; Hydrogen bonding; REACH; Soil sorption coefficient

Indexed keywords

EID: 33750944563     PISSN: 00094293     EISSN: None     Source Type: Journal    
DOI: 10.2533/chimia.2006.691     Document Type: Article

References (25)

1. 'Handbook of Property Estimation Methods for Chemicals: Environmental and Health Sciences', Eds. R.S. Boethling, D. Mackay, CRC Press, Boca Raton, 2000.
2. 'The Report from the Expert Group on (Quantitative) Structure-Activity Relationships [(Q)SARs] on the Principles for the Validation of (Q)SARs', OECD Document OECDENV/JM/MONO(2004)24, 2004.
3. J.C. Dearden, G. Schüürmann, Environ. Toxicol. Chem. 2003, 22, 1755-1770.
4. W.J. Doucette, Environ. Toxicol. Chem. 2003, 22, 1771-1788.
5. M.H. Abraham, G.S. Whiting, R.M. Doherty, W.J. Shuely, J. Chromatogr. 1991, 587, 229-236.
6. M.H. Abraham, Chem. Soc. Rev. 1993, 22, 73-83.
7. G. Cornelissen, Ö. Gustafsson, T.D. Bucheli, M.T.O. Jonker, A.A. Koelmans, P.C.M. van Noort, Environ. Sci. Technol. 2005, 18, 6881-6895.
8. M.H. Abraham, J.C. McGowan, Chromatographia 1987, 23, 243-246.
9. J.A. Platts, D. Butina, M.H. Abraham, A. Hersey, J. Chem. Inform. Comput. Sci. 1999, 39, 835-845.
10. ADME Boxes 2.5.7 Build 12 (Demo version), Advanced Pharma Algorithms, Inc., Toronto, Canada, 2004.
11. G. Schüürmann, R. Kühne, F. Kleint, R.-U. Ebert, C. Rothenbacher, P. Herth, in 'Quantitative Structure-Activity Relationships in Environmental Sciences - VII, Eds. F. Chen, G. Schüürmann, SETAC Press, Pensacola, 1997, pp. 93-114.
12. A. Sabljić, Environ. Sci. Technol. 1987, 21, 358-366.
13. J. Huuskonen, J. Chem. Inform. Comput. Sci. 2003, 43, 1457-1462.
14. T.H. Nguyen, K.U. Goss, W.P. Ball, Environ. Sci. Technol. 2005, 39, 913-924.
15. G. Schüürmann, R.-U. Ebert, R. Kühne, Environ. Sci. Technol. 2006, 40, in press.
16. W.M. Meylan, P.H. Howard, Environ. Toxicol. Chem. 1991, 10, 1283-1293.
17. HENRYWIN 3.1 (EPI-Suite v.3.12), W.M. Meylan, Syracuse Research Corporation, Syracuse, NY, USA, 2000.
18. V.N. Viswanadhan, A.K. Ghose, U.C. Singh, J.J. Wendoloski, J. Chem. Inform. Comput. Sci. 1999, 39, 405-412.
19. S. Tao, H. Piao, R. Dawson, X. Lu, H. Hu, Environ. Sci. Technol. 1999, 33, 2719-2725.
20. W.M. Meylan, P.H. Howard, R.S. Boethling, Environ. Sci. Technol. 1992, 26, 1560-1567.
21. PCKOCWIN 1.66 (EPI-Suite v.3.12), W.M. Meylan, Syracuse Research Corporation, Syracuse, NY, USA, 2000.
22. M.H. Abraham, J. Andonian-Haftvan, G.S. Whiting, A. Leo, R.S. Taft, J. Chem. Soc. Perkin Trans. 2 1994, 1777-1791.
23. S.K. Poole, C.F. Poole, J. Chromatogr. A. 1999, 845, 381-400.
24. R. Kühne, R.-U. Ebert, G. Schüürmann, Environ. Sci. Technol. 2005, 39, 6705-6711.
25. J.A. Platts, M.H. Abraham, D. Butina, A. Hersey, J. Chem. Inform. Comput. Sci. 2000, 40, 71-80.