Computational estimation of logarithm of n-octanol/air partition coefficient and subcooled vapor pressures of 75 chloronaphthalene congeners

Atmospheric Environment

Volumn 39, Issue 8, 2005, Pages 1439-1446

  Puzyn, Tomasz ^a   Falandysz, Jerzy ^a  

^a UNIVERSITY OF GDA SK   (Poland)

Author keywords

log KOA; log PL; PCR; Polychlorinated naphthalenes; QSAR QSPR

Indexed keywords

ALGORITHMS; DATA REDUCTION; NAPHTHALENE; REGRESSION ANALYSIS;

LIQUID VAPOR PRESSURE; MULTIVARIATE REGRESSION METHOD; OCTACHLORONAPHTHALENE; PARTIAL LEAST SQUARES;

VAPOR PRESSURE;

CHLORONAPHTHALENE; OCTANOL; POLYCHLORINATED NAPHTHALENE; UNCLASSIFIED DRUG;

ATMOSPHERIC POLLUTION; ESTIMATION METHOD; NAPHTHALENE; PARTITION COEFFICIENT; PRESSURE;

AIR; ARTICLE; COOLING; DATA ANALYSIS; MATHEMATICAL COMPUTING; MULTIVARIATE ANALYSIS; PARTITION COEFFICIENT; PRIORITY JOURNAL; REGRESSION ANALYSIS; VAPOR PRESSURE;

EID: 13844281250     PISSN: 13522310     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.atmosenv.2004.11.022     Document Type: Article

References (44)

1. A. Blankenship, K. Kannan, S. Villalobos, D. Villeneuve, J. Falandysz, T. Imagawa, E. Jakobsson, and J. Giesy Relatie potencies of Halowax mixtures and individual polychlorinated naphthalenes (PCNs) to induce Ah receptor-mediated responses in the rat hepatoma H4IIE-Luc cell bioassay Environmental Science and Technology 34 2000 3153 3158
2. U.A.T. Brinkman, and H.G.M. Reymer Polychlorinated naphthalenes Journal of Chromatography 127 1976 203 243
3. J. Chen, X. Xue, K.-W. Schramm, X. Quan, F. Yang, and A. Kettrup Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p′-DDT Computational Biology and Chemistry 27 2003 165 171
4. L.A. Curtis, K. Raghavachari, P.C. Redfern, and J.A. Pople Assessment of Gaussian-2 and density functional theories for computation of enthalpies of formation Journal of Chemistry and Physics 106 1997 1063 1079
5. M. Dobosz Wspomagana komputerowo statystyczna analiza wyników danych 2001 Akademicka Oficyna Wydawnicza EXIT Warszawa
6. J. Falandysz Polychlorinated naphthalenes an environmental update Environmental Pollution 10 1998 77 90
7. J. Falandysz Chloronaphthalenes as food-chain contaminants a review Food Additives and Contaminants 20 2003 995 1014
8. J. Falandysz, and T. Puzyn Computational prediction of 7-ethoxyresorufin-O-diethylase (EROD) and luciferase (luc) inducing potency for 75 congeners of chloronaphthalene Journal of Environmental Science and Health A 39 2004 1505 1523
9. J. Falandysz, and C. Rappe Spatial distribution in plankton and bioaccumulation features of polychlorinated naphthalenes in a pelagic food chain in southern part of the Baltic Proper Environmental Science and Technology 30 1996 3362 3370
10. J. Falandysz, M. Kawano, M. Ueda, M. Matsuda, K. Kannan, J.P. Giesy, and T. Wakimoto Composition of chloronaphthalene congeners in technical chloronaphthalene formulations of the Halowax series Journal of Environmental Science and Health A 35 2000 281 298
11. J. Falandysz, S. Taniyasu, M. Flisak, A. Świȩtojań ska, Y. Horii, N. Hanari, and N. Yamashita Highly toxic chlorobiphenyl and by-side impurities content and composition of technical Chlorofen formulation Journal of Environmental Science and Health A 40 2005 2773 2782
12. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, Y. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople GAUSSIAN 03 2003 Gaussian Inc. Pittsburgh
13. A. Handberg, F. Waern, L. Asplund, E. Haglund, and S. Safe Swedish dioxin survey determination of 2,3,7,8-TCDD toxic equivalent factors for some chlorinated biphenyls and naphtalenes using biological tests Chemosphere 20 1990 1161 1164
14. T. Harner, and T.F. Bidleman Measurement of octanol-air partition coefficients for polycyclic aromatic hydrocarbons and polychlorinated naphthalenes Journal of Chemical and Engineering Data 43 1998 40 46
15. T. Harner, H. Kylin, T.F. Bidleman, C. Halsall, W.M.J. Strachan, L.A. Barrie, and P. Fellin Polychlorinated naphthalenes and coplanar polychlorinated biphenyls in Aectic air Environmental Science and Technology 32 1998 3257 3265
16. D. Hayward Identification of bioaccumulating polychlorinated naphthalenes and their toxicological significance Environmental Resources 76 1998 1 18
17. P.A. Helm, and T.F. Bidleman Current combustion-related sources contribute to polychlorinated naphthalene and coplanar polychlorinated biphenyl levels and profiles in air in Toronto, Canada Environmental Science and Technology 37 2003 1075 1082
18. Y. Horii, M. Okada, K. Amano, T. Naya, N. Hanari, S. Taniyasu, N. Yamashita, J. Falandysz, P. Rostkowski, and T. Puzyn Concentrations and fluxes of chloronaphthalenes sediments from the Lake Kitaura in Japan in recent 15 centuries Journal of Environmental Science and Health A 39 2004 587 609
19. Jakobson, E., 1994. Synthesis and analysis of chlorinated naphtalenes. Biological and environmental implications, Ph.D. Thesis, Stockholm University.
20. R. Kaliszan Structure and Retention in Chromatography. A Chemometric Approach 1997 Harwood Academic Publishers Amsterdam
21. W. Karcher, and J. Devillers SAR and QSAR in the environmental chemistry and toxicology scientific tool or wishful thinking? W. Karcher J. Devillers Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology 1990 Kluwer Academic Publishers Dordrecht, Boston, London 1 12
22. Y.D. Lei, F. Wania, and W.Y. Shiu Vapor pressures of the polychlorinated naphthalenes Journal of Chemical and Engineering Data 44 1999 577 582
23. D. Lerche, E. van de Plassche, A. Schwegler, and F. Balk Selecting chemical substances for the UN-ECE POP Protocol Chemosphere 47 2002 617 630
24. J. Mazerski Podstawy Chemometrii 2000 Wydawnictwo Politechniki Gdańskiej Gdańsk
25. Y. Noma, Y. Ishikawa, J. Falandysz, L. Jȩcek, A. Gulkowska, K. Miyaji, and S. Sakai By-side impurities in chloronaphthalene mixtures of the Halowax series all 209 chlorobiphenyls Journal of Environmental Science and Health A 39 2004 2035 2058
26. Y. Noma, T. Yamamoto, J. Falandysz, A. Gulkowska, L. Jȩcek, and S. Sakai By-side impurities in chloronaphthalene mixtures of the Halowax series all 135 chlorodibenzofurans Journal of Environmental Science and Health A 40 2005 63 76
27. Y. Noma, T. Yamamoto, J. Falandysz, A. Gutfrańska, E. Łukaszewicz, and S. Sakai By-side impurites in chloronaphthalene mixtures of the Halowax series all 19 chlorophenols Journal of Environmental Science and Health A 39 2004 2023 2034
28. Y. Noma, T. Yamamoto, J. Falandysz, A. Świȩtojańska, M. Flisak, and S. Sakai By-side impurities in chloronaphthalene mixtures of the Halowax series all 75 chlorodibenzo-p-dioxins Journal of Environmental Science and Health A 40 2005 77 89
29. Y. Noma, T. Yamamoto, J. Falandysz, E. Łukaszewicz, A. Gutfrańska, and S. Sakai By-side impurities in chloronaphthalene mixtures of the Halowax series all 12 chlorobenzenes Journal of Environmental Science and Health A 39 2004 2011 2022
30. J.W. Ochterski Thermochemistry in Gaussian 2000 Gaussian Inc
31. C. Olson Bovine hyperkeratosis (X-disease, highly chlorinated naphthalene poisoning). Historical Review C.A. Bradley O.A. Cornelius Advances in Veterinary Science and Comparative Medicine 1969 Academic Press New York 101 157
32. L. Piela Idee chemii kwantowej 2003 Wydawnictwo Naukowe PWN Warszawa
33. M.A. Sharaf, D.H. Illman, and I.B.R. Kowalsk Chemometrics 1986 Wiley New York
34. M. Staikova, F. Wania, and D.J. Donaldson Molecular polarizability as a single-parameter predictor of vapour pressures and octanol-air partitioning coefficients of non-polar compounds a priori approach and results Atmospheric Environment 38 2004 213 225
35. OA) values for chlorobenzenes and polychlorinated naphtalenes from gas chromatographic retention times Journal of Chemical and Engineering Data 47 2002 449 455
36. S. Taniyasu, J. Falandysz, A. Świȩtojańska, M. Flisak, Y. Horii, N. Hanari, and N. Yamashita Clophen A60 composition and content of CBs, CNs, CDFs and CDDs after 2D-HPLC, HRGC/LRMS and HRGC/HRMS separation and quantification Journal of Environmental Science and Health A 40 2005 43 61
37. R. Todeschini, and V. Consonni Handbook of molecular descriptors 2000 Wiley-VCH Verlag Weinheim
38. R. Todeschini, V. Consonni, A. Mauri, and M. Pavan DRAGON 2003 Milano Chemometrics
39. D.L. Villeneuve, K. Kannan, J.S. Khim, J. Falandysz, V.A. Nikiforov, A.L. Blankenship, and J.P. Giesy Relative potencies of individual polychlorinated naphthalenes to induce dioxin-like response in fish and mammalian in vitro bioassays Archives of Environmental Contamination and Toxicology 39 2000 273 281
40. F. Wania, and D. Mackay Global fractionation and cold condensation of low volatility organochlorine compounds in polar regions Ambio 22 1993 10 19
41. F. Wania, and D. Mackay Tracking the distribution of persistent organic pollutants Environmental Science and Technology 30 1996 390A 396A
42. F. Wania, and Y. Su Quantifying the global fractionation of polychlorinated biphenyls Ambio 33 2004 161 168
43. H. Xiao, and F. Wania Is vapour pressure or octanol-air partition coefficient a better descriptor of the partitioning between gas phase and organic matter? Atmospheric Environment 37 2003 2867 2878
44. N. Yamashita, S. Taniyasu, N. Hanari, Y. Horii, and J. Falandysz Polychlorinated naphthalene contamination of some recently manufactured industrial products and commercial goods in Japan Journal of Environmental Science and Health A 38 2003 1745 1759