Physico-chemical Data Estimation for Environmental Chemicals

  • R. Brüggemann
  • B. Münzer
Conference paper


The environmental fate and mobility assessment is an essential part of the process of selecting and identifying environmental chemicals. However, for most chemicals only fragmentary knowledge exists about those properties which determine their fate in the environment. Therefore, it is pertinent to estimate these physical-chemical data on chemicals. Due to the huge number of organics not only an appropriate package of formula but also a high degree of automatism for this task is needed.

There are two types of approaches to estimate properties. The first one is to use a databasis for fragments of the molecule. The second one is to use property-property- relationships which in general do not need the knowledge of (sub)structures.

Therefore, DTEST which is part of the EDP-code E4CHEM (acronym for “Exposure and Ecotoxicity Estimation for Environmental Chemicals”) mainly property-property- relationships are used which allow a high degree of automatism. The relationship to calculate vapor pressure, partition coefficients, solubility and other environmental relevant properties are shown and discussed in DTEST. A brief explanation of the leading ideas in the program structure is given.


property-property-estimation methods 


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  1. [1]
    H. Rohleder, M. Matthies, J. Benz, R. Brüggemann, B. Münzer, R. Trenkle, K. Voigt ,“ Umweltmodelle und rechnergestützte Entscheidungshilfen für die vergleichende Bewertung und Prioritätensetzung bei UmweltChemikalien” Projektgruppe Umweltgefährdungspotentiale von Chemikalien GSF-Bericht 42/86, München-NeuherbergGoogle Scholar
  2. [2]
    M. Matthies, R. Brüggemann and R. Trenkle Multimedia Modelling Approach for Comparing the Environmental Fate of Chemicals In: “Environmental Modelling for Priority Setting among Existing Chemicals” Proceedings International Workshop 11.–13.11. 1985 Projektgruppe Umweltgefährdungspotentiale von Chemikalien ( Ed.) GSF München-Neuherberg, Ecomed-Verlag Landsberg, 1986Google Scholar
  3. [3]
    H. Rohleder, B. Münzer, K. Voigt, “E4CHEM (Exposure and Ecotoxicity Estimation for Environmental Chemicals) — A Computerized Aid for Priority Setting”, in: Proceedings Environmental Modelling for Priority Setting among Existing Chemicals Projektgruppe Umweltgefährdungspotentiale von Chemikalien Gesellschaft für Strahlen-und Umweltforschung München, Ecomed Verlag, November 1985Google Scholar
  4. [4]
    M. Matthies, R. Brüggemann, B. Münzer, G. Schernewski and St. Trapp, “Exposure and Ecotoxicity Estimation for Environmental Chemicals (E4CHEM): Application of Fate Models for Surface Water and Soil”, April 1988, to be published in: Ecological ModellingGoogle Scholar
  5. [5]
    R. Brüggemann, B. Münzer, “EXWAT Multikompartiment-Modell für den Transport von Stoffen in Oberflächengewässern” Projektgruppe Umweltgefährdungspotentiale von Chemikalien GSF-Bericht 33/87, München-NeuherbergGoogle Scholar
  6. [6]
    St. Trapp, R. Brüggemann “Untersuchung der Ausgasung leichtflüchtiger Substanzen aus mitteleuropäischen Fließgewässern mit dem Fließgewässermodell EXWAT” Gesellschaft für Strahlen-und Umweltforschung München, February 1988, accepted for publication in DeGoogle Scholar
  7. [7]
    J. Benz, K. Voigt “Konzeption rechnergestützter Suchhilfen für die Beschaffung von Chemikaliendaten”, 2. Symposium “Informatikanwendungen im Umweltbereich” KFK Karlsruhe, 9.–10.11. 1987, A.Jeschke, B. Page (Eds.) Springer-Verlag Berlin, 1988Google Scholar
  8. [8]
    W.J. Lyman, W.F. Reehl and D.H. Rosenblatt “Handbook of Chemical Property Estimation Methods” Me Graw Hill Book Company, New York, 1981Google Scholar
  9. [9]
    W.J. Lyman, R.G. Potts, G.C. “CHEMEST: User’s Guide; A Program for Chemical Property Estimation” A.D. Little, Inc., Acorn Park, Cambridge, March 1983Google Scholar
  10. [10]
    E.E. Kenaga, C.A.I. Goring “Relationship between Water Solubility, Soil Sorption, Octanol-Water Paritioning and Concentration of Chemicals in Biota” ASTM Spec. Tech. Publ. 1980, SIP 707, 78–115Google Scholar
  11. [11]
    G.J. Pierotti, C.H. Deal, E.L. Derr “Activity Coefficients and Molecular Structure ” Industrial and Engineering Chemistry 51, 95–102, 1959CrossRefGoogle Scholar
  12. [12]
    W.B. Arbuckle “Estimating Activity Coefficients for Use in Calculating Environmental Parameters” Environ. Sci. Technol. 17, 537–542, 1983CrossRefGoogle Scholar
  13. [13]
    J. Gmehling, P. Rasmussen, A. Fredenslund “Eine Obersicht zur Berechnung von Phasengleichgewichten mit Hilfe der UNIFAC-Methode ” Chem.-Ing.-Tech. 52, 724, 1980CrossRefGoogle Scholar
  14. [14]
    K. Stephan. “Anwendung der Mischphasen-Thermodynamik auf die Berechnung von thermischen Stofftrennverfahren” Chem.-Ing.-Tech. 52, 209, 1980CrossRefGoogle Scholar
  15. [15]
    J. Gmehling UNIFAC — ein wichtiges Werkzeug für die chemische Industrie S. 137–151, in: Software-Entwicklung in der Chemie 1 Proceedings: Computer in der Chemie, Hochfilzen/Tirol, 19.–21. November 1986, J. Gasteiger (Ed.), Springer-Verlag Berlin 1987Google Scholar
  16. [16]
    M.M. Miller, S.P. Wasik, G.-L. Huang, W.-Y. Shiu, D. Mackay “Relationships between Octanol-Water Partition Coefficient and Aqueous Solubility” Environ. Sei. Technol. 19, 522–528, 1985CrossRefGoogle Scholar
  17. [17]
    A. Leo and D. Weininger Estimation of the n-octanol/water partition coefficient for organics in the TSCA industrial inventory, Pomona Medicinal Chemistry Project, Pomona College, Claremont, California (mimeo) CLOGP Version 3. 2, 1984Google Scholar
  18. [18]
    C. Hansch, J.E. Quintan, G.L. Lawrence “The linear Free-Energy Relationships between Partition Coefficients and the Aqueous Solubility of Organic Liquids”, J. Org. Chem. 33, 347–350, 1968CrossRefGoogle Scholar
  19. [19]
    S.H. Yalkowsky, S.C. Valvani “Solubilities and Partitioning: 2. Relationships between Aqueous Solubilities, Partition Coefficients and Molecular Surface Areas of Rigid Aromatic Hydrocarbones” J. Chem. Eng. Data 24, 127–129, 1979CrossRefGoogle Scholar
  20. [20]
    D. Mackay, A. Bobra, W.-Y. Shiu, S.H. Yalkowsky “Relationships between Aqueous Solubility and Octanol-Water Partition Coefficients ” Chemosphere 9, 701–711, 1980CrossRefGoogle Scholar
  21. [21]
    S.W. Karickhoff. “Semi-Empirical Estimation of Sorption of Hydrophobic Polutants on Natural Sediments and Soils” Chemosphere 10, 833–846, 1981CrossRefGoogle Scholar
  22. [22]
    D. Mackay, A. Bobra, D.W. Chan and W.Y. Shiu Vapor Pressure Correlation for Low-Volatility Environmental Chemicals Environ. Sci. Technol. 16, 645–649, 1982CrossRefGoogle Scholar
  23. [23]
    H. Fromherz, Physikalisch-chemisches Rechnen in Wissenschaft und Technik, Verlag Chemie, Weinheim, 1967Google Scholar
  24. [24]
    K. Verschueren, “Handbook of Environmental Data on Organic Chemicals” Second Edition, von Nostrand Reinhold Company, New York 1983Google Scholar
  25. [25]
    D. Mackay, W.-Y. Shiu, “A Critical Review of Henry’s Law Constants for Chemicals of Environmental Interest” J. Phys. Chem. Ref. Data 10, 1175–1199, 1980CrossRefGoogle Scholar
  26. [26]
    R.C. Reid, J.M. Prausnitz, T.K. Sherwood, “The Properties of Gases and Liquids” 3rd Edition Mc Graw Hill Book Company, New York 1979Google Scholar
  27. [27]
    OECD Hazard Assessment Project, OECD Working Group on Exposure Analysis “Collection fo Minimum Pre-Marketing Sets of Data including Environmental Residue Data on Existing Chemicals”, Paris 1982Google Scholar
  28. [28]
    W. Karcher et al., Band II des “Spectral Atlas of PAC” D. Reidel Publishing Company, DordrechtGoogle Scholar
  29. [29]
    D. Mackay, S. Paterson “Calculating Fugacity” Envir. Sci. Technol. 1981, 15, 1006–1014CrossRefGoogle Scholar
  30. [30]
    R. Brüggemann Mackays Fugazitätsmodell mit Level I bis IV Parameter, Kompartmentalisierung, Sensitivität Projektgruppe Umweltgefährdungspotentiale von Chemikalien (PUC) GSF-Bericht 43/86Google Scholar
  31. [31]
    J.M. Prausnitz, R.N. Lichtenthaler, E.G. de Azevedo “Molecular Thermodynamics of Fluid-Phase Equilibria” Second Edition Prentice-Hall Inc., Englewood Cliffs, N.J. 07632, 1986Google Scholar
  32. [32]
    L.A. Burns, D.M. Cline, R.R. Lassiter, Exposure Analysis Modeling System (EXAMS): User Manual and System Documentation EPA-600/3-82-023 Environmental Protection Agency, Athens, Georgia, 1982Google Scholar
  33. [33]
    A. Sabljic, “On the Prediction of Soil Sorption Coefficients of Organic Pollutants from Molecular Structure: Application of Molecular Topology Model” Envir. Sci. Technol. 1987, 21, 358–366CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1988

Authors and Affiliations

  • R. Brüggemann
    • 1
  • B. Münzer
    • 1
  1. 1.Projektgruppe Umweltgefährdungspotentiale von ChemikalienGesellschaft für Strahlen- und Umweltforschung mbH MünchenNeuherbergFederal Republic of Germany

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