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Volumn 107, Issue 1, 2011, Pages 59-64

Extension of a prediction model to estimate vapor pressures of perfluorinated compounds (PFCs)

Author keywords

Model updating; Perfluorinated compounds; PLSR; QSAR; QSPR; Weighting scheme

Indexed keywords

PERFLUORO COMPOUND; PERFLUORODECANOIC ACID; PERFLUORONONANOIC ACID; PERFLUOROOCTANESULFONIC ACID; PERFLUOROOCTANOIC ACID;

EID: 79955661925     PISSN: 01697439     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemolab.2011.01.009     Document Type: Article
Times cited : (13)

References (40)
  • 1
    • 69549110666 scopus 로고    scopus 로고
    • Polyfluorinated compounds in the atmosphere of the Atlantic and southern oceans: evidence for a global distribution
    • Dreyer A., Weinberg I., Temme C., Ebinghaus R. Polyfluorinated compounds in the atmosphere of the Atlantic and southern oceans: evidence for a global distribution. Environ. Sci. Technol. 2009, 43:6507-6514.
    • (2009) Environ. Sci. Technol. , vol.43 , pp. 6507-6514
    • Dreyer, A.1    Weinberg, I.2    Temme, C.3    Ebinghaus, R.4
  • 4
    • 68049140911 scopus 로고    scopus 로고
    • Comparative assessment of the global fate and transport pathways of long-chain perfluorocarboxylic acids (PFCAs) and perfluorocarboxylates (PFCs) emitted from direct sources
    • Armitage J., MacLeod M., Cousins I. Comparative assessment of the global fate and transport pathways of long-chain perfluorocarboxylic acids (PFCAs) and perfluorocarboxylates (PFCs) emitted from direct sources. Environ. Sci. Technol. 2009, 43:5830-5836.
    • (2009) Environ. Sci. Technol. , vol.43 , pp. 5830-5836
    • Armitage, J.1    MacLeod, M.2    Cousins, I.3
  • 7
    • 1642363437 scopus 로고    scopus 로고
    • Vapor pressures of the fluorinated telomer alcohols - limitations of estimation methods
    • Stock N., Ellis D., Deleebeeck L., Muir D., Mabury S. Vapor pressures of the fluorinated telomer alcohols - limitations of estimation methods. Environ. Sci. Technol. 2004, 38:1693-1699.
    • (2004) Environ. Sci. Technol. , vol.38 , pp. 1693-1699
    • Stock, N.1    Ellis, D.2    Deleebeeck, L.3    Muir, D.4    Mabury, S.5
  • 8
    • 33845324906 scopus 로고    scopus 로고
    • Predicting the partitioning behavior of various highly fluorinated compounds
    • Arp H., Niederer C., Goss K. Predicting the partitioning behavior of various highly fluorinated compounds. Environ. Sci. Technol. 2006, 40:7298-7304.
    • (2006) Environ. Sci. Technol. , vol.40 , pp. 7298-7304
    • Arp, H.1    Niederer, C.2    Goss, K.3
  • 9
    • 32844471441 scopus 로고    scopus 로고
    • Vapor pressure determinations of 8-2 fluorortelomer alcohol and 1-H perfluorooctane by capillary gas chromatography - relative retention time versus headspace methods
    • Cobranchi D., Botelho M., Buxton L., Buck R., Kaiser M. Vapor pressure determinations of 8-2 fluorortelomer alcohol and 1-H perfluorooctane by capillary gas chromatography - relative retention time versus headspace methods. J. Chromatogr. A 2006, 1108:248-251.
    • (2006) J. Chromatogr. A , vol.1108 , pp. 248-251
    • Cobranchi, D.1    Botelho, M.2    Buxton, L.3    Buck, R.4    Kaiser, M.5
  • 10
    • 33947339363 scopus 로고
    • Vapor-pressure and chemical composition
    • Bingham E.C. Vapor-pressure and chemical composition. J. Am. Chem. Soc. 1906, 28:717-723.
    • (1906) J. Am. Chem. Soc. , vol.28 , pp. 717-723
    • Bingham, E.C.1
  • 12
    • 84972939236 scopus 로고
    • Estimation of pure-component properties from group-contributions
    • Joback K.G., Reid R.C. Estimation of pure-component properties from group-contributions. Chem. Eng. Commun. 1987, 57:233-243.
    • (1987) Chem. Eng. Commun. , vol.57 , pp. 233-243
    • Joback, K.G.1    Reid, R.C.2
  • 13
    • 0033517145 scopus 로고    scopus 로고
    • Weighting schemes for updating regression models - a theoretical approach
    • Stork C., Kowalski B. Weighting schemes for updating regression models - a theoretical approach. Chemom. Intell. Lab. Syst. 1999, 48:151-166.
    • (1999) Chemom. Intell. Lab. Syst. , vol.48 , pp. 151-166
    • Stork, C.1    Kowalski, B.2
  • 14
    • 15744366659 scopus 로고    scopus 로고
    • Selection and weighting of samples in multivariate regression model updating
    • Capron X., Walczak B., de Noord O., Massart D. Selection and weighting of samples in multivariate regression model updating. Chemom. Intell. Lab. Syst. 2005, 76:205-214.
    • (2005) Chemom. Intell. Lab. Syst. , vol.76 , pp. 205-214
    • Capron, X.1    Walczak, B.2    de Noord, O.3    Massart, D.4
  • 15
    • 37249039935 scopus 로고    scopus 로고
    • QSAR modeling using automatically updating correction libraries: application to a human plasma protein binding model
    • Rodgers S., Davis A., Tomkinson N. QSAR modeling using automatically updating correction libraries: application to a human plasma protein binding model. J. Chem. Inf. Model. 2007, 47:2401-2407.
    • (2007) J. Chem. Inf. Model. , vol.47 , pp. 2401-2407
    • Rodgers, S.1    Davis, A.2    Tomkinson, N.3
  • 16
    • 54949098504 scopus 로고    scopus 로고
    • Global and local PLS regression models to predict vapor pressure
    • Öberg T., Liu T. Global and local PLS regression models to predict vapor pressure. QSAR Comb. Sci. 2008, 27:273-279.
    • (2008) QSAR Comb. Sci. , vol.27 , pp. 273-279
    • Öberg, T.1    Liu, T.2
  • 18
    • 0036647367 scopus 로고    scopus 로고
    • Measurements of vapor pressure, heat capacity, and density along the saturation line for cyclopropane carboxylic acid, N, N-diethylethanolamine, 2, 3-dihydrofuran, 5-hexen-2-one, perfluorobutanoic acid, and 2-phenylpropionaldehyde
    • Steele W., Chirico R., Knipmeyer S., Nguyen A. Measurements of vapor pressure, heat capacity, and density along the saturation line for cyclopropane carboxylic acid, N, N-diethylethanolamine, 2, 3-dihydrofuran, 5-hexen-2-one, perfluorobutanoic acid, and 2-phenylpropionaldehyde. J. Chem. Eng. Data 2002, 47:715-724.
    • (2002) J. Chem. Eng. Data , vol.47 , pp. 715-724
    • Steele, W.1    Chirico, R.2    Knipmeyer, S.3    Nguyen, A.4
  • 19
    • 0036629275 scopus 로고    scopus 로고
    • Vapor pressure, heat capacity, and density along the saturation line: measurements for benzenamine, butylbenzene, sec-butylbenzene, tert-butylbenzene, 2, 2-dimethylbutanoic acid, tridecafluoroheptanoic acid, 2-butyl-2-ethyl-1, 3-propanediol, 2, 2, 4-trimethyl-1, 3-pentanediol, and 1-chloro-2-propanol
    • Steele W., Chirico R., Knipmeyer S., Nguyen A. Vapor pressure, heat capacity, and density along the saturation line: measurements for benzenamine, butylbenzene, sec-butylbenzene, tert-butylbenzene, 2, 2-dimethylbutanoic acid, tridecafluoroheptanoic acid, 2-butyl-2-ethyl-1, 3-propanediol, 2, 2, 4-trimethyl-1, 3-pentanediol, and 1-chloro-2-propanol. J. Chem. Eng. Data 2002, 47:648-666.
    • (2002) J. Chem. Eng. Data , vol.47 , pp. 648-666
    • Steele, W.1    Chirico, R.2    Knipmeyer, S.3    Nguyen, A.4
  • 21
    • 19544379861 scopus 로고    scopus 로고
    • Vapor pressures of perfluorooctanoic, -nonanoic, -decanoic, -undecanoic, and -dodecanoic acids
    • Kaiser M., Larsen B., Kao C., Buck R. Vapor pressures of perfluorooctanoic, -nonanoic, -decanoic, -undecanoic, and -dodecanoic acids. J. Chem. Eng. Data 2005, 50:1841-1843.
    • (2005) J. Chem. Eng. Data , vol.50 , pp. 1841-1843
    • Kaiser, M.1    Larsen, B.2    Kao, C.3    Buck, R.4
  • 24
    • 3342905373 scopus 로고    scopus 로고
    • Determination of vapor pressures, octanol-air, and water-air partition coefficients for polyfluorinated sulfonamide, sulfonamidoethanols, and telomer alcohols
    • Lei Y., Wania F., Mathers D., Mabury S. Determination of vapor pressures, octanol-air, and water-air partition coefficients for polyfluorinated sulfonamide, sulfonamidoethanols, and telomer alcohols. J. Chem. Eng. Data 2004, 49:1013-1022.
    • (2004) J. Chem. Eng. Data , vol.49 , pp. 1013-1022
    • Lei, Y.1    Wania, F.2    Mathers, D.3    Mabury, S.4
  • 25
    • 1442276502 scopus 로고    scopus 로고
    • Indoor and outdoor air concentrations and phase partitioning of perfluoroalkyl sulfonamides and polybrominated diphenyl ethers
    • Shoeib M., Harner T., Ikonomou M., Kannan K. Indoor and outdoor air concentrations and phase partitioning of perfluoroalkyl sulfonamides and polybrominated diphenyl ethers. Environ. Sci. Technol. 2004, 38:1313-1320.
    • (2004) Environ. Sci. Technol. , vol.38 , pp. 1313-1320
    • Shoeib, M.1    Harner, T.2    Ikonomou, M.3    Kannan, K.4
  • 28
    • 0000490166 scopus 로고
    • From atoms and bonds to three-dimensional atomic coordinates: automatic model builders
    • Sadowski J., Gasteiger J. From atoms and bonds to three-dimensional atomic coordinates: automatic model builders. Chem. Rev. 1993, 93:2567-2581.
    • (1993) Chem. Rev. , vol.93 , pp. 2567-2581
    • Sadowski, J.1    Gasteiger, J.2
  • 29
    • 0028466540 scopus 로고
    • Comparison of automatic three-dimensional model builders using 639 X-ray structures
    • Sadowski J., Gasteiger J., Klebe G. Comparison of automatic three-dimensional model builders using 639 X-ray structures. J. Chem. Inf. Comput. Sci. 1994, 34:1000-1008.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 1000-1008
    • Sadowski, J.1    Gasteiger, J.2    Klebe, G.3
  • 33
    • 0002978101 scopus 로고
    • Theoretical foundation of extrathermodynamic relationships (linear free-energy relationships)
    • Wold S. Theoretical foundation of extrathermodynamic relationships (linear free-energy relationships). Chem. Scr. 1974, 5:97-106.
    • (1974) Chem. Scr. , vol.5 , pp. 97-106
    • Wold, S.1
  • 34
    • 0000137039 scopus 로고    scopus 로고
    • Chemometrics and its roots in physical organic chemistry
    • Wold S., Sjöström M. Chemometrics and its roots in physical organic chemistry. Acta Chem. Scand. 1998, 52:517-523.
    • (1998) Acta Chem. Scand. , vol.52 , pp. 517-523
    • Wold, S.1    Sjöström, M.2
  • 35
    • 67649198561 scopus 로고    scopus 로고
    • Modelling of partition constants: linear solvation energy relationships or PLS regression?
    • Liu T., Öberg T. Modelling of partition constants: linear solvation energy relationships or PLS regression?. J. Chemometr. 2009, 23:254-262.
    • (2009) J. Chemometr. , vol.23 , pp. 254-262
    • Liu, T.1    Öberg, T.2
  • 36
    • 0041977172 scopus 로고    scopus 로고
    • Prediction of the vapor pressure boiling point, heat of vaporization and diffusion coefficient of organic compounds
    • Hilal S., Karickhoff S., Carreira L. Prediction of the vapor pressure boiling point, heat of vaporization and diffusion coefficient of organic compounds. QSAR Comb. Sci. 2003, 22:565-574.
    • (2003) QSAR Comb. Sci. , vol.22 , pp. 565-574
    • Hilal, S.1    Karickhoff, S.2    Carreira, L.3
  • 37
    • 37749028133 scopus 로고    scopus 로고
    • Calculating physical properties of organic compounds for environmental modeling from molecular structure
    • Hilal S.H., Saravanaraj A.N., Whiteside T., Carreira L.A. Calculating physical properties of organic compounds for environmental modeling from molecular structure. J. Comput. Aided Mol. Des. 2007, 21:693-708.
    • (2007) J. Comput. Aided Mol. Des. , vol.21 , pp. 693-708
    • Hilal, S.H.1    Saravanaraj, A.N.2    Whiteside, T.3    Carreira, L.A.4
  • 38
    • 0028427706 scopus 로고
    • Estimation of normal boiling points from group contributions
    • Stein S.E., Brown R.L. Estimation of normal boiling points from group contributions. J. Chem. Info. Comput. Sci. 1994, 34:581-587.
    • (1994) J. Chem. Info. Comput. Sci. , vol.34 , pp. 581-587
    • Stein, S.E.1    Brown, R.L.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.