Measurements and predictions of hexadecane/air partition coefficients for 387 environmentally relevant compounds

Journal of Chromatography A

Volumn 1220, Issue , 2012, Pages 132-142

  Stenzel, Angelika ^a   Endo, Satoshi ^a   Goss, Kai Uwe ^a,b  

^a HELMHOLTZ CENTRE FOR ENVIRONMENTAL RESEARCH UFZ   (Germany)

^b MARTIN LUTHER UNIVERSITY HALLE WITTENBERG   (Germany)

Author keywords

ABSOLV; COSMOthermX; Flame retardants; Pesticides; Pp LFER; SPARC

Indexed keywords

ABSOLV; COMPLEX COMPOUNDS; CONNECTIVITY INDICES; COSMOTHERMX; DESCRIPTORS; EXPERIMENTAL MEASUREMENTS; HEXADECANE; L-VALUES; LINEAR FREE ENERGY RELATIONSHIPS; NON-POLAR; NON-SPECIFIC INTERACTIONS; PARTITION COEFFICIENT; PP-LFER; PREDICTION ACCURACY; PREDICTION ERRORS; PREDICTION TOOLS; ROOT MEAN SQUARED ERRORS; SPARC; TARGET SUBSTANCES;

FLAME RETARDANTS; FORECASTING; PESTICIDES;

MEASUREMENTS;

ACEPHATE; ALACHLOR; ALDRIN; AMETRYN; ANILAZINE; ATRAZINE; BIPHENYL; BROMACIL; CAPTAFOL; CARBOFURAN; CYANAZINE; DIELDRIN; ENDRIN; ETHION; FENTHION; FLAME RETARDANT; FLUSILAZOLE; FOLPET; FONOFOS; HEXADECANE; HORMONE; MALATHION; NALED; NICOTINE; PESTICIDE; PHORATE; PHOSALONE; THIRAM;

ACCURACY; ANALYTICAL ERROR; ARTICLE; CONTROLLED STUDY; ENERGY; GAS CHROMATOGRAPHY; MEASUREMENT; PARTITION COEFFICIENT; PREDICTION; PRIORITY JOURNAL;

AIR; ALKANES; FLAME RETARDANTS; GAS CHROMATOGRAPHY-MASS SPECTROMETRY; HORMONES; LINEAR MODELS; PESTICIDES; SOFTWARE; THERMODYNAMICS;

EID: 84855357434     PISSN: 00219673     EISSN: 18733778     Source Type: Journal    
DOI: 10.1016/j.chroma.2011.11.053     Document Type: Article

References (32)

1. Goss K.U. Fluid Phase Equilib. 2005, 233:19.
2. Abraham M.H. Chem. Soc. Rev. 1993, 22:73.
3. Abraham M.H., Whiting G.S., Doherty R.M., Shuely W.J. J. Chromatogr. 1991, 587:229.
4. Abraham M.H., Poole C.F., Poole S.K. J. Chromatogr. A 1999, 842:79.
5. Abraham M.H., McGowan J.C. Chromatographia 1987, 23:243-246.
6. Abraham M.H., Grellier P.L., McGill R.A. J. Chem. Soc. Perkin Trans. II 1987, 797.
7. Zhang Y.K., Dallas A.J., Carr P.W. J. Chromatogr. 1993, 638:43.
8. Poole C.F., Poole S.K. J. Chromatogr. A 2008, 1184:254.
9. Bronner G., Fenner K., Goss K.U. Fluid Phase Equilib. 2010, 299:207.
10. Tetko I.V., Gasteiger J., Todeschini R., Mauri A., Livingstone D., Ertl P., Palyulin V.A., Radchenko E.V., Zefirov N.S., Makarenko A.S., Tanchuk V.Y., Prokopenko V.V. J. Comput. Aided Mol. Des. 2005, 19:453.
11. Randic M.M. J. Am. Chem. Soc. 1975, 97:6609.
12. Kier L.B., Hall L.H., Murray W.J., Randic M.M. J. Pharm. Sci. 1975, 64:1971.
13. Hall L.H., Kier L.B., Murray W.J. J. Pharm. Sci. 1975, 64:1974.
14. Kier L.B., Hall L.H. J. Pharm. Sci. 1976, 65:1806.
15. Hilal S.H., Ayyampalayam S.N., Carreira L.A. Environ. Sci. Technol. 2008, 42:9231.
16. Platts J.A., Butina D., Abraham M.H., Hersey A. J. Chem. Inf. Comput. Sci. 1999, 39:835.
17. Klamt A. From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design 2005, Elsevier, Amsterdam.
18. Eckert F., Klamt A. AIChE J. 2002, 48:369.
19. Abraham M.H., Andonian-Haftvan J., Whiting G.S., Leo A.J., Taft R.S. J. Chem. Soc. Perkin Trans. 1994, 2:1777.
20. Abraham M.H. J. Chromatogr. 1993, 644:95.
21. Mutelet F., Rogalski M. J. Chromatogr. A 2001, 923:153.
22. Sprunger L.M., Achi S.S., Acree W.E., Abraham M.H. Fluid Phase Equilib. 2010, 288:139.
23. Abraham M.H., Enomoto K., Clarke E.D., Roses M., Rafols C., Fuguet E. J. Environ. Monit. 2007, 9:234.
24. Abraham M.H., Sanchez-Moreno R., Gil-Lostes J., Acree W.E., Cometto-Muniz J., Cain W.S. Toxicol. In Vitro 2010, 24:357.
25. Abraham M.H., Acree W.E., Leo A.J., Hoekman D. New J. Chem. 2009, 33:1685.
26. Sprunger L., Proctor A., Acree W.E., Abraham M.H. J. Chromatogr. A 2007, 1175:162.
27. Goss K.U., Arp H.P., Bronner G., Niederer C. J. Chem. Eng. Data 2008, 53:750.
28. Abraham M.H., Enomoto K., Clarke E.D., Sexton G. J. Org. Chem. 2002, 67:4782.
29. Abraham M.H., Al-Hussaini J.M. J. Environ. Monit. 2005, 7:295.
30. Atapattu S.N., Poole C.F. J. Chromatogr. A 2008, 1195:136.
31. Ghavami R., Faham S. Chromatographia 2010, 72:893.
32. Goss K.U. Anal. Chem. 2011, 83:5304.