Updated Abraham solvation parameters for polychlorinated biphenyls

Environmental Science and Technology

Volumn 44, Issue 18, 2010, Pages 7037-7042

  Van Noort, Paul C M ^a,b   Haftka, Joris J H ^c   Parsons, John R ^c  

^a DELTARES   (Netherlands)

^b WAGENINGEN UNIVERSITY   (Netherlands)

^c UNIVERSITY OF AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ACCESSIBLE VOLUME; AIR-WATER; AQUEOUS SOLUBILITY; CAPACITY FACTORS; CHLORINATED CONGENERS; DATA SETS; LIQUID VAPOR PRESSURE; N-HEXADECANE; N-OCTANOL; PARAMETER SET; PHASE COMBINATIONS; SODIUM DODECYL SULPHATE; SOLVATION PARAMETERS; SPECIFIC VOLUME; SURFACE AREA;

CHLORINATION; ORGANIC CARBON; ORGANIC POLLUTANTS; PARAFFINS; PUMPS; SODIUM; SOLVATION; WATER VAPOR;

POLYCHLORINATED BIPHENYLS;

DIMETICONE; DODECYL SULFATE SODIUM; HEXADECANE; OCTANOL; POLYCHLORINATED BIPHENYL DERIVATIVE; WATER;

AQUEOUS SOLUTION; DATA SET; EXPERIMENTAL STUDY; LIQUID CHROMATOGRAPHY; PCB; SURFACE AREA; VOLUME;

ARTICLE; CHLORINATION; HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; PARTITION COEFFICIENT; SOLUBILITY; SOLVATION; VAPOR PRESSURE;

AIR; ALKANES; MODELS, CHEMICAL; POLYCHLORINATED BIPHENYLS; SOLVENTS; SURFACE PROPERTIES; VAPOR PRESSURE;

EID: 77956512551     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es102210g     Document Type: Article

References (22)

1. Abraham, M. H.; McGowan, J. C. The use of characteristic volumes to measure cavity terms in reversed phase liquid chromatography Chromatographia 1987, 23, 243-246
2. Abraham, M. H.; Al-Hussaini, A. J. M. Solvation parameters for the 209 PCBs: calculation of physicochemical properties J. Environ. Monit. 2005, 7, 295-301
3. van Noort, P. C. M. Estimation of amorphous organic carbon/water partition coefficients, subcooled liquid aqueous solubilities, and n-octanol/water partition coefficients of nonpolar chlorinated aromatic compounds from chlorine fragment constants Chemosphere 2009, 74, 1024-1030
4. Kamlet, M. J.; Doherty, R. M.; Carr, P. W.; Mackay, D.; Abraham, M. H.; Taft, R. W. Linear Solvation Energy Relationships. 44. Parameter estimation rules that allow accurate prediction of octanol/water partition coefficients and other solubility and toxicity properties of polychlorinated biphenyls and polycyclic aromatic hydrocarbons Environ. Sci. Technol. 1988, 22, 503-509
5. Abraham, M. H.; Al-Hussaini, A. J. M. Solvation descriptors for the polychloronaphthalenes: estimation of some physicochemical properties J. Environ. Monit. 2001, 3, 377-381
6. Van Noort, P. C. M. QSPRs for the estimation of subcooled liquid vapor pressures of polycyclic aromatic hydrocarbons, and of polychlorinated benzenes, biphenyls, dibenzo-p-dioxins, and dibenzofurans at environmentally relevant temperatures Chemosphere 2009, 77, 848-853
7. van Noort, P. C. M. Estimation of amorphous organic carbon/water partition coefficients, subcooled aqueous solubilities, and n-octanol/water distribution coefficients of alkylbenzenes and polycyclic aromatic hydrocarbons Chemosphere 2009, 74, 1018-1023
8. Quina, F. H.; Carroll, F. A.; Cheuy, D. M. A linear solvation energy relationship to predict vapor pressure from molecular structure J. Braz. Chem. Soc. 2005, 16, 1010-1016
9. Mackay, D.; Shiu, W. Y.; Ma, K. C. Physical-Chemical Properties and Environmental Fate Handbook; CRC Press: Boca Raton, FL, 2000.
10. Abraham, M. H.; Andonian-Haftvan, J.; Whiting, G. S.; Leo, A.; Taft, R. S. Hydrogen bonding. Part 34. The factors that influence the solubility of gases and vapours into water at 298 K, and a new method for its determination J. Chem. Soc., Perkin Trans. 1994, 2, 1771-1791
11. Abraham, M. H.; Chadha, H. S.; Whiting, G. S.; Mitchell, R. C. Hydrogen bonding. 32. An analysis of water-octanol and water-alkane partitioning and the δlog P parameter of Seiler J. Pharm. Sci. 1994, 83, 1085-1100
12. Poole, C. F.; Ahmed, H.; Kiridena, W.; Patchett, C. C.; Koziol, W. W. Revised solute descriptors for characterizing retention properties of open-tubular columns in gas chromatography and their application to a carborane-siloxane copolymer stationary phase J. Chromatogr., A 2006, 1104, 299-312
13. Goss, K.-U. Prediction of the temperature dependency of Henryâs law constant using poly-parameter linear free energy relationships Chemosphere 2006, 64, 1369-1374
14. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A second generation force field for the simulation of proteins, nucleic acids, and organic molecules J. Am. Chem. Soc. 1995, 117, 5179-5197
15. Dorofeeva, O. V.; Novikov, V. P.; Moiseeva, N. F.; Yungman, V. S. Density functional theory study of conformations, barriers to internal rotations and torsional potentials of polychlorinated biphenyls J. Mol. Struct. (Theochem) 2003, 637, 137-153
16. Ten Hulscher, Th. E. M.; van den Heuvel, H.; van Noort, P. C. M.; Govers, H. A. J. Henryâs law constants for eleven polychlorinated biphenyls at 20 °C J. Chem. Eng. Data 2006, 51, 347-351
17. Shunthirasingham, C.; Lei, Y. D.; Wania, F. Evidence of bias in air-water Henryâs law constants for semivolatile organic compounds measured by inert gas stripping Environ. Sci. Technol. 2007, 41, 3807-3814
18. Niederer, C.; Goss, K.-U.; Schwarzenbach, R. P. Sorption equilibrium of a wide spectrum of organic vapors in Leonardite humic acid: Modeling of experimental data Environ. Sci. Technol. 2006, 40, 5374-5379 (Pubitemid 44373101)
19. Opperhuizen, A. Relationships between octan-1-ol/water partition coefficients, aqueous activity coefficients and reversed phase HPLC capacity factors of alkylbenzenes, chlorobenzenes, chloronaphthalenes, and chlorobiphenyls Toxicol. Environ. Chem. 1987, 15, 249-264
20. Sprunger, L.; Proctor, A.; Acree, W. E., Jr.; Abraham, M. H. Characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model J. Chromatogr., A 2007, 1175, 162-173
21. Sprunger, L.; Acree, W. E., Jr.; Abraham, M. H. Linear free energy relationship correlation of the distribution of solutes between water and sodium dodecyl sulfate (SDS) micelles and between gas and SDS micelles J. Chem. Inf. Model. 2007, 47, 1808-1817
22. Dulfer, W. J.; Bakker, M. W. C.; Govers, H. A. J. Micellar solubility and micelle/water partitioning of polychlorinated biphenyls in solutions of sodium dodecyl sulfate Environ. Sci. Technol. 1995, 29, 985-992