Prediction of octanol-air partition coefficients of semivolatile organic compounds based on molecular connectivity index

Chemosphere

Volumn 59, Issue 10, 2005, Pages 1421-1426

  Zhao, Hongxia ^a   Zhang, Qing ^a   Chen, Jiping ^a   Xue, Xingya ^a   Liang, Xinmiao ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

Molecular connectivity index; Octanol air partition coefficient (K OA); Semivolatile organic compounds

Indexed keywords

CHLORINATION; ETHERS; NAPHTHALENE; POLYCHLORINATED BIPHENYLS; POLYCYCLIC AROMATIC HYDROCARBONS; REGRESSION ANALYSIS;

MOLECULAR CONNECTIVITY INDEXES; OCTANOL AIR-PARTITION; POLYBROMINATED DIPHENYL ETHERS; POLYCHLORINATED DIBENZO-P-DIOXINS;

VOLATILE ORGANIC COMPOUNDS;

CHLOROBENZENE; OCTANOL; POLYBROMINATED DIPHENYL ETHER; POLYCHLORINATED DIBENZODIOXIN; POLYCHLORINATED DIBENZOFURAN; POLYCHLORINATED NAPHTHALENE; POLYCYCLIC AROMATIC HYDROCARBON; VOLATILE ORGANIC COMPOUND;

AIR; ALCOHOL; GAS-GAS MIXING;

ACCURACY; AIR; ARTICLE; CORRELATION COEFFICIENT; ERROR; LINEAR REGRESSION ANALYSIS; MOLECULE; MULTIVARIATE ANALYSIS; PARTITION COEFFICIENT; PREDICTION; QUANTITATIVE ASSAY;

AIR; ALGORITHMS; LINEAR MODELS; MODELS, CHEMICAL; MOLECULAR CONFORMATION; OCTANOLS; ORGANIC CHEMICALS; REGRESSION ANALYSIS; SOFTWARE; SOLVENTS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 18144395788     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2004.12.024     Document Type: Article

References (26)

1. D.A. Bahnick, and W.J. Doucette Use of molecular connectivity indices to estimate soil sorption coefficients for organic chemicals Chemosphere 17 1988 1703 1715
2. J.W. Chen, T. Harner, K.-W. Schramm, X. Quan, X.Y. Xue, and A. Kettrup Quantitative relationships between molecular structures, environmental temperature and octanol-air partition coefficients of PCDD/Fs Sci. Total Environ. 300 2002 155 166
3. J.W. Chen, X.Y. Xue, K.-W. Schramm, X. Quan, F.L. Yang, and A. Kettrup Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p′-DDT Comput. Biol. Chem. 27 2003 165 171
4. J.W. Chen, T. Harner, P. Yang, X. Quan, S. Chen, K.-W. Schramm, and A. Kettrup Quantitative predictive models for octanol-air partition coefficients of polybrominated diphenyl ethers at different temperatures Chemosphere 52 2003 577 584
5. G. Dörr, M. Hippelein, and O. Hutzinger Baseline contamination assessment for a new resource recovery facility in Germany. Part V: analysis and seasonal-regional variability of ambient air concentrations of polychlorinated naphthalenes (PCN) Chemosphere 33 1996 1563 1568
6. N.G. Dodder, B. Strandberg, and R.A. Hites Concentrations and spatial variations of polybrominate diphenyl ethers and several organochlorine compounds in fishes from the northeastern United States Environ. Sci. Technol. 36 2 2002 146 151
7. P.J. Doherty, R.M. Hoes, and A. Robbat Jr. Relationship between gas chromatographic retention indices and molecular connectivity of nitrated polycyclic aromatic hydrocarbons Anal. Chem. 56 1984 2697 2701
8. T. Harner, and T.F. Bidleman Measurement of octanol-air partition coefficients for polycyclic aromatic hydrocarbons and polychlorinated naphthalenes J. Chem. Eng. Data 43 1998 40 46
9. OA): predicting partitioning in the environment J. Chem. Eng. Data 47 2002 228 232
10. T. Harner, N.J.L. Green, and K.C. Jones Measurements of octanol-air partition coefficients for PCDD/Fs: a tool in assessing air-soil equilibrium status Environ. Sci. Technol. 34 2000 3109 3114
11. M. Hippelein, and M.S. McLachlan Soil/air partitioning of semivolatile organic compounds. 1. Method development and influence of physical-chemical properties Environ. Sci. Technol. 32 2 1998 310 316
12. R. Ishaq, K. Karlson, and C. Näf Tissue distribution of polychlorinated naphthalenes (PCNs) and non-ortho chlorinated biphenyls (non-ortho CBs) in harbour porpoises(phocoena) from Swedish waters Chemosphere 41 2000 1913 1925
13. L.O. Kjeller, A.E. Johnston, and C. Rappe Increases in the polychlorinated dibenzo-p-dioxin and -furan content of soils and vegetation since the 1840s Environ. Sci. Technol. 25 1991 1619 1627
14. L.B. Kier, and L. Hall Molecular connectivity in chemistry and drug design 1976 Academic Press New York
15. R.G.M. Lee, and K.C. Jones Gas-particle partitioning of atmospheric PCDD/Fs: measurements and observations on modeling Environ. Sci. Technol. 33 1999 3596 3604
16. N.N. Nagamany, and S.E. Richard Prediction of aqueous solubility of organic chemicals based on molecular structure Environ. Sci. Technol. 22 1986 328 338
17. A. Robbat Jr., and C. Kalogeropoulos Prediction of gas chromatographic retention indexes for polychlorinated dibenzofurans Anal. Chem. 62 1990 2684 2688
18. M. Randic On characterization of molecular branching J. Am. Chem. Soc. 1975 6609 6615
19. B. Strandberg, N.G. Dodder, I. Basu, and R.A. Hites Concentrations and spatial variations of polybrominated diphenyl ethers and other organohalogen compounds in Great Lakes air Environ. Sci. Technol. 35 5 2001 1078 1083
20. A. Sabljić On the prediction of soil sorption coefficients of organic pollutants from molecular structure: application of molecular topology model Environ. Sci. Technol. 21 1987 358 366
21. A. Sabljić, and H. Güsten Plant uptake of airborne organic chemicals. 1. Plant cuticle/water partitioning and molecular connectivity Environ. Sci. Technol. 24 1990 1321 1326
22. P. Weiss Vegetation/soil distribution of semivolatile organic compounds in relation to their physicochemical properties Environ. Sci. Technol. 34 9 2000 1707 1714
23. R.J. Wenning, J.D. Paustenbach, G. Johnson, R. Ehrlich, M. Harris, and H. Bedburg Chemometric analysis of potential sources of polychlorinated dibenzo-p-dioxins and dibenzofurans in surficial sediments from Newmark Bay. New Jersey Chemosphere 27 1993 55 64
24. D. Won, R.L. Corsi, and M. Kynes New indoor carpet as an adsorptive reservoir for volatile organic compounds Environ. Sci. Technol. 34 19 2000 4193 4198
25. Y. Yoshioka, T. Mizuno, Y. Ose, and T. Sato The estimation for toxicity of chemicals on fish by physico-chemical properties Chemosphere 15 1986 195 203
26. Y.H. Zhao, L.S. Wang, H. Gao, and Z. Zhang Quantitative structure-activity relationships. Relationship between toxicity of organic chemicals to fish and to photobacterium phosphoreum Chemosphere 26 1993 1971 1979