Finding and estimating chemical property data for environmental assessment

Environmental Toxicology and Chemistry

Volumn 23, Issue 10, 2004, Pages 2290-2308

  Boethling, Robert S ^a   Howard, Philip H ^b   Meylan, William M ^b  

^a U S ENVIRONMENTAL PROTECTION AGENCY   (United States)

^b SYRACUSE RESEARCH CORPORATION   (United States)

Author keywords

Chemical properties; Databases; Environmental fate; Estimation methods

Indexed keywords

CHEMICAL REACTIONS; COMPUTER SOFTWARE; INTERNET; REACTION KINETICS; STRUCTURE (COMPOSITION);

DATA SOURCES; ESTIMATION METHODS; PHYSICOCHEMICAL PROPERTIES; REACTIVITY;

ENVIRONMENTAL IMPACT;

ALCOHOL DERIVATIVE; BASE; CARBOXYLIC ACID; ENVIRONMENTAL CHEMICAL; HALOGENATED HYDROCARBON; INDUSTRIAL CHEMICAL; OCTANOL; ORGANIC SOLVENT; PESTICIDE; POLYCHLORINATED BIPHENYL; POLYCYCLIC AROMATIC HYDROCARBON; POLYMER; WATER;

BEHAVIORAL RESPONSE; DATABASE; ENVIRONMENTAL FATE; ESTIMATION METHOD; MEASUREMENT METHOD;

ACCURACY; ASSAY; BIOACCUMULATION; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; COMPUTER PROGRAM; DATA BASE; DISSOCIATION CONSTANT; ENVIRONMENTAL IMPACT; ENVIRONMENTAL IMPACT ASSESSMENT; INTERNET; MELTING POINT; PARTITION COEFFICIENT; PHYSICAL CHEMISTRY; PREDICTION; PRIORITY JOURNAL; RELIABILITY; REVIEW; SOLUBILITY; STANDARD; STRUCTURE ANALYSIS; VAPOR PRESSURE;

DATA COLLECTION; DATABASES, FACTUAL; ENVIRONMENTAL POLLUTANTS; FORECASTING; INTERNET; MODELS, THEORETICAL; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RISK ASSESSMENT;

EID: 4644255502     PISSN: 07307268     EISSN: None     Source Type: Journal    
DOI: 10.1897/03-532     Document Type: Review

References (129)

1. Dearden JC. 2003. Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point. Environ Toxicol Chem 22:1696-1709.
2. Staudinger J, Roberts PV. 1996. Critical review of Henry's law constants for environmental applications. Crit Rev Environ Sci Technol 26:205-297.
3. Dearden JC, Schüürmann G. 2003. Quantitative structure-property relationships for predicting Henry's law constant from molecular structure. Environ Toxicol Chem 22:1755-1770.
4. Lyman WJ, Reehl WF, Rosenblatt DH. 1990. Handbook of Chemical Property Estimation Methods: Environmental Behavior of Organic Compounds. American Chemical Society, Washington, DC.
5. Reed RC, Prausnitz JM, Poling BE. 1987. The Properties of Gases and Liquids. McGraw-Hill, New York, NY, USA.
6. Yalkowsky SH, Banerjee S. 1991. Aqueous Solubility. Methods of Estimation for Organic Compounds. Marcel Dekker, New York, NY, USA.
7. Boethling RS, Mackay D. 2000. Handbook of Property Estimation Methods for Chemicals: Environmental and Health Sciences. CRC, Boca Raton, FL, USA.
8. ow) data for hydrophobic compounds: DDT and DDE as a case study. Water-Resources Investigations Report 01-4201. U.S. Department of the Interior, U.S. Geological Survey, Reston, VA.
9. Hansch C, Leo A. 1995. Exploring QSAR: Fundamentals and Applications in Chemistry and Biology. American Chemical Society, Washington, DC.
10. Yalkowsky SH, He Y. 2003. Handbook of Aqueous Solubility Data. University of Arizona, Tucson, AZ, USA.
11. Mabey WR, Winterle JS, Podoll T, Jaber H, Haynes D, Tse D, Barich V, Liu A, Mill T. 1984. Elements of a quality database for environmental fate assessment. Final Report, SRI International Project PYU 2073, EPA Contract 68-03-2981. U.S. Environmental Protection Agency, Stanford Research Institute, Menlo Park, CA.
12. Howard PH, Sage GW. 1986. Development of indicators of data documentation quality for environmental measurements data. SRC Report F0089-01. Chemical Manufacturers Association under Contract 010114. Syracuse Research, Syracuse, NY, USA.
13. Kollig HP, Kitchens BE. 1990. Problems associated with published environmental fate data. Toxicol Environ Chem 28:95-103.
14. Kollig HP. 1988. Criteria for evaluating the reliability of literature data on environmental process constants. Toxicol Environ Chem 17:287-311.
15. Heller SR, Bigwood DW, May WE. 1994. Expert systems for evaluating physicochemical property values. 1. Aqueous solubility. J Chem Inf Comput Sci 34:627-636.
16. Arnot JA, Gobas FAPC. 2003. A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs. QSAR Comb Sci 22:337-345.
17. Mill T, Walton BT. 1987. How reliable are database data? Environ Toxicol Chem 6:161-162.
18. Cousins I, Mackay D. 2000. Correlating the physical-chemical properties of phthalate esters using the 'three-solubility' approach. Chemosphere 41:1389-1399.
19. Beyer A, Wania F, Gouin T, Mackay D, Matthies M. 2002. Selecting internally consistent physicochemical properties of organic compounds. Environ Toxicol Chem 21:941-953.
20. Cole JG, Mackay D. 2000. Correlating environmental partitioning properties of organic compounds: The three-solubility approach. Environ Toxicol Chem 19:265-270.
21. Lyman WJ, Reehl WF, Rosenblatt DH. 1982. Handbook of Chemical Property Estimation Methods: Environmental Behavior of Organic Compounds. McGraw-Hill, New York, NY, USA.
22. Tesconi M, Yalkowsky SH. 2000. Melting point. In Boethling RS, Mackay D, eds, Handbook of Property Estimation Methods for Chemicals. CRC, Boca Raton, FL, USA, pp 3-27.
23. Dearden JC. 1999. The prediction of melting point. In Charton M, Charton BI, eds, Advances in Quantitative Structure-Property Relationships, Vol 2. JAI, Stamford, CT, USA, pp 127-175.
24. Joback KG, Reid RC. 1987. Estimation of pure-component properties from group contributions. Chemical Engineering Communications 57:233-243.
25. Simamora P, Yalkowsky S. 1994. Group contribution methods for prediction of the melting points and boiling points of aromatic compounds. Industrial Engineering and Chemical Research 33:1404-1409.
26. Krzyzaniak J, Myrdal P, Simamora P, Yalkowsky S. 1995. Boiling point and melting point prediction for aliphatic, non-hydrogen bonding compounds. Industrial Engineering and Chemical Research 34:2530-2535.
27. Dannenfelser RM, Yalkowsky S. 1996. Estimation of entropy of melting from molecular structure: A nongroup contribution method. Industrial Engineering and Chemical Research 35: 1483-1487.
28. Syracuse Research. 1995. MPBPVP Program. Estimation of Melting Point, Boiling Point, and Vapor Pressure. Syracuse, NY, USA.
29. Stein SE, Brown RL. 1994. Estimation of normal boiling points from group contributions. J Chem Inf Comput Sci 34:581-587.
30. Gold PI, Ogle GJ. 1969. Estimating thermophysical properties of liquids. Part 4-Boiling, freezing and triple-point temperatures. Chemical Engineering 76:119-122.
31. Lyman WJ. 2000. Boiling point. In Boethling RS, Mackay D, eds, Handbook of Property Estimation Methods for Chemicals. CRC, Boca Raton, FL, USA, pp 29-51.
32. Mackay D, 2001. Multimedia Environmental Models: The Fugacity Approach, 2nd ed. CRC, Boca Raton, FL, USA.
33. Sage ML, Sage GW. 2000. Vapor pressure. In Boethling RS, Mackay D, eds, Handbook of Property Estimation Methods for Chemicals. Lewis/CRC, Boca Raton, FL, USA, pp 53-65.
34. Jensen T, Fredenslund A, Rasmussen P. 1982. Pure-component vapor pressure using UNIFAC group contribution. Industrial Engineering and Chemical Fundamentals 20:239-246.
35. Banerjee S, Howard PH, Lande SS. 1990. General structure-vapor pressure relationships for organics. Chemosphere 21: 1173-1180.
36. Lyman WJ. 1985. Estimation of physical properties. In Neely WB, Blau GE, eds, Environmental Exposure from Chemicals, Vol 1. CRC, Boca Raton, FL, USA, pp 13-47.
37. Riddick JA, Bunger WB, Sakano TK. 1996. Organic Solvents, 5th ed. Wiley-Interscience, New York, NY, USA.
38. Goss K-U, Schwarzenbach RP. 1999. Empirical prediction of heats of vaporization and heats of adsorption of organic compounds. Environ Sci Technol 33:3390-3393.
39. Alexander M. 1994. Biodegradation and Bioremediation. Academic, New York, NY, USA.
40. Klecka G, Boethling B, Franklin J, Grady L, Graham D, Howard PH, Kannan K, Larson RJ, Mackay D, Muir D, van de Meent D. 2000. Evaluation of Persistence and Long-Range Transport of Organic Chemicals in the Environment. SETAC, Pensacola, FL, USA.
41. Goss K-U, Schwarzenbach RP. 2001. Linear free energy relationships used to evaluate equilibrium partitioning of organic compounds. Environ Sci Technol 35:1-9.
42. Kamlet MJ, Doherty RM, Abboud J-LM, Abraham MH, Taft RW. 1986. Solubility: A new look. Chemtech 566-576.
43. Kortüm G, Vogel W, Andrussow K. 1961. Dissociation Constants of Organic Acids in Aqueous Solution. Butterworths, London, UK.
44. Serjeant EP, Dempsey B. 1979. Ionization Constants of Organic Acids in Aqueous Solution. Pergamon, New York, NY, USA.
45. a Prediction for Organic Acids and Bases. Chapman and Hall, New York, NY, USA.
46. Hilal SH, Carreira LA, Karickhoff SW. 1994. Estimation of chemical reactivity parameters and physical properties of organic molecules using SPARC. In Politzer P, Murray JS, eds, Quantitative Treatments of Solute/Solvent Interactions: Theoretical and Computational Chemistry, Vol 1. Elsevier, New York, NY, USA, pp 291-353.
47. Leo A. 2000. Octanol/water partition coefficients. In Boethling RS, Mackay D, eds, Handbook of Property Estimation Methods for Chemicals. CRC, Boca Raton, FL, USA, pp 89-114.
48. Bodor N, Huang M-J. 1992. An extended version of a novel method for the estimation of partition coefficients. J Pharm Sci 81:272-281.
49. Sasaki Y, Kubodera H, Matuszaki T, Umeyama H. 1991. Prediction of octanol/water partition coefficients using parameters derived from molecular structures. J Pharmacobio-Dyn 14:207-214.
50. Meylan WM, Howard PH. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J Pharm Sci 84:83-92.
51. Rekker RF, de Kort HM. 1979. The hydrophobic fragmental constant: An extension to a 1000 data point set. Eur J Med Chem 14:479-488.
52. Gobas FAPC, Morrison HA. 2000. Bioconcentration and biomagnification in the aquatic environment. In Boethling RS, Mackay D, eds, Handbook of Property Estimation Methods for Chemicals. CRC, Boca Raton, FL, USA, pp 189-231.
53. Mackay D, Fraser A. 2000. Bioaccumulation of persistent organic chemicals: Mechanisms and models. Environ Pollut 110: 375-391.
54. Ramos EU, Meijer SN, Vaes WHJ, Verhaar HJM, Hermens JLM. 1998. Using solid-phase microextraction to determine partition coefficients to humic acids and bioavailable concentrations of hydrophobic chemicals. Environ Sci Technol 32:3430-3435.
55. Verhaar HJM, de Jongh J, Hermens JLM. 1999. Modeling the bioconcentration of organic compounds by fish: A novel approach. Environ Sci Technol 33:4069-4072.
56. Moss KT, Boethling RS, Nabholz JV, Auer CM. 2001. U.S. Environmental Protection Agency new chemicals program PBT chemical category: Screening and risk management of new PBT chemical substances. In Lipnick RL, Jansson B, Mackay D, Petreas M, eds, Persistent, Bioaccumulative, and Toxic Chemicals. II. Assessment and New Chemicals. Symposium Series 773. American Chemical Society, Washington, DC, pp 138-150.
57. Burkhard LP. 2000. Estimating dissolved organic carbon partition coefficients for nonionic organic chemicals. Environ Sci Technol 34:4663-4668.
58. Kopinke F-D, Porschmann J, Stottmeister U. 1995. Sorption of organic pollutants on anthropogenic humic matter. Environ Sci Technol 29:941-950.
59. Hippelein M, McLachlan MS. 1998. Soil/air partitioning of semivolatile organic compounds. 1. Method development and influence of physical-chemical properties. Environ Sci Technol 32:310-316.
60. Doucette WJ. 2000. Soil and sediment sorption coefficients. In Boethling RS, Mackay D, eds, Handbook of Property Estimation Methods for Chemicals. CRC, Boca Raton, FL, USA, pp 141-188.
61. Doucette WJ. 2003. Quantitative structure-activity relationships for predicting soil-sediment sorption coefficients for organic chemicals. Environ Toxicol Chem 22:1771-1788.
62. ow correlations. Chemosphere 31:4489-4514.
63. Bintein S, Devillers J. 1994. QSAR for organic chemical sorption in soils and sediments. Chemosphere 28:1171-1188.
64. Meylan WM, Howard PH, Boethling RS. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ Sci Technol 26:1560-1567.
65. Seth R, Mackay D, Muncke J. 1999. Estimating the organic carbon partition coefficient and its variability for hydrophobic chemicals. Environ Sci Technol 33:2390-2394.
66. d underestimation using solid phase microextraction. Environ Sci Technol 37:5597-5602.
67. Accardi-Dey A, Gschwend PM. 2002. Assessing the combined roles of natural organic matter and black carbon as sorbents in sediments. Environ Sci Technol 36:21-29.
68. Bidleman TF, Harner T. 2000. Sorption to aerosols. In Boethling RS, Mackay D, eds, Handbook of Property Estimation Methods for Chemicals. CRC, Boca Raton, FL, USA, pp 233-260.
69. Mackay D, Paterson S, Schroeder WH. 1986. Model describing the rates of transfer processes of organic chemicals between atmosphere and water. Environ Sci Technol 20:810-816.
70. oa as a correlating parameter for gas/particle partitioning coefficients. Atmos Environ 32:1493-1497.
71. Xiao H, Wania F. 2003. Is vapor pressure or the octanol-air partition coefficient a better descriptor of the partitioning between gas phase and organic matter? Atmos Environ 37:2867-2878.
72. McLachlan MS. 2000. Vegetation-air partition coefficient. In Boethling RS, Mackay D, eds, Handbook of Property Estimation Methods for Chemicals. CRC, Boca Raton, FL, USA, pp 115-123.
73. Müller JF, Hawker DW, Connell DW. 1994. Calculation of bioconcentration factors of persistent hydrophobic compounds in the air/vegetation system. Chemosphere 29:623-640.
74. Hiatt MH. 1999. Leaves as an indicator of exposure to airborne volatile organic compounds. Environ Sci Technol 33:4126-4133.
75. Gramatica P, Papa E. 2003. QSAR modeling of bioconcentration factor by theoretical molecular descriptors. QSAR Comb Sci 22: 374-385.
76. Barton AFM. 1984. Alcohols in water. In Kertes AD, ed, IUPAC Solubility Data Series, Vol 15. Pergamon, New York, NY, USA.
77. Horvath AL. 1982. Halogenated Hydrocarbons: Solubility-Miscibility with Water. Marcel Dekker, New York, NY, USA.
78. Riddick JA, Bunger WB, Sakano TK. 1986. Organic Solvents, 4th ed, Vol 2-Techniques of Chemistry. Wiley-Interscience, New York, NY, USA.
79. Shiu WY, Ma KC, Mackay D, Seiber JN, Wauchope RD. 1990. Solubilities of pesticides chemicals in water. II. Data compilation. Rev Environ Contam Toxicol 116:15-187.
80. Tomlin CDS. 2002. The e-Pesticide Manual, Version 2.2. The British Crop Protection Council, Surrey, UK.
81. Technical Database Services. 2003. LOGKOW Database: A Databank of Evaluated Octanol-Water Partition Coefficients (Log P). New York, NY, USA.
82. Boublik T, Fried V, Hala E. 1984. The Vapor Pressure of Pure Substances: Selected Values of the Temperature Dependence of the Vapor Pressures of Some Pure Substances in the Normal- and Low-Pressure Region, Vol 17. Elsevier, Amsterdam, The Netherlands.
83. Design Institute for Physical Property Data. 2002. Physical and Thermodynamic Properties of Pure Chemicals. Evaluated Process and Design Data. American Institute of Chemical Engineers, New York, NY.
84. Wilhoit RC, Zwolinski BJ. 1973. Physical and thermodynamic properties of aliphatic alcohols. J Phys Chem Ref Data 2:1-420.
85. Wilhoit RC, Zwolinski BJ. 1971. Handbook on Vapor Pressures and Heats of Vaporization of Hydrocarbons and Related Compounds. AP144-TRC Publication 101. Thermodynamic Research Center and American Petroleum Institute, College Station, TX, USA.
86. Yaws CL. 1994. Handbook of Vapor Pressure, Vol 1-3. Gulf Publishing, Houston, TX, USA.
87. Perrin DD. 1972. Dissociation Constants of Organic Bases in Aqueous Solution. International Union of Pure and Applied Chemistry Chemical Data Series: Supplement 1972. Buttersworth, London, UK.
88. Perrin DD. 1965. Dissociation Constants of Organic Bases in Aqueous Solution. International Union of Pure and Applied Chemistry Chemical Data Series, Buttersworth, London, UK.
89. Grayson M, Eckroth D, eds. 1985. Kirk-Othmer Encyclopedia of Chemical Technology, 3rd ed. John Wiley, New York, NY, USA.
90. Pelc H, Elvers B, Hawkins S, eds. 2004. Ullmann's Encyclopedia of Industrial Chemistry, 7th ed. Wiley-VCH, Weinheim, Germany.
91. Mackay D, Shiu WY, Ma K-C. 2000. Physical-Chemical Properties and Environmental Fate Handbook. CRC, Boca Raton, FL, USA.
92. Tu C-H, Wu Y-S. 1996. Group-contribution estimation of normal freezing points of organic compounds. Journal of the Chinese Institute of Chemical Engineers 27:323-328.
93. Lai WY, Chen DH, Maddox RN. 1987. Application of a nonlinear group contribution model to the prediction of physical constants. 1. Predicting normal boiling points with molecular structure. Industrial Engineering and Chemical Research 26: 1072-1079.
94. Mackay D, Bobra A, Chan DW, Shiu WY. 1982. Vapor pressure correlations for low-volatility environmental chemicals. Environ Sci Technol 16:645-649.
95. Klopman G, Fercu D. 1994. Application of the multiple computer automated structure evaluation methodology to a quantitative structure-activity relationship study of acidity. Journal of Computational Chemistry 15:1041-1050.
96. Syracuse Research. 1995. LOGKOW & KOWWIN Programs. Estimation of Log Octanol/Water Partition Coefficient. Syracuse, NY, USA.
97. BioByte. 1995. CLOGP for Windows. Claremont, CA, USA.
98. Rekker RF, ter Laak AM, Mannhold R. 1993. On the reliability of calculated log P values: Rekker-, Hansch/Leo-, and Suzuki-approach. Quant Struct-Act Relat 12:152-157.
99. ow) with algorithmically derived variables. Environ Toxicol Chem 11:893-900.
100. Klopman G, Li JY, Wang S, Dimayuga M. 1994. Computer automated log P calculations based on an extended group contribution approach. J Chem Inf Comput Sci 34:752-781.
101. Suzuki T, Kudo Y. 1990. Automatic log P estimation based on combined additive modeling methods. J Comput-Aided Mol Des 4:55-198.
102. Ghose AK, Pritchett A, Crippen GM. 1988. Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. III: Modeling hydrophobic interactions. J Comput Chem 9:80-90.
103. Broto P, Vandycke C. 1984. Molecular structures: Perception, autocorrelation descriptor and SAR studies. Eur J Med Chem 19:71-78.
104. Devillers J, Domine D, Karcher W. 1995. Estimating n-octanol/water partition coefficients from the autocorrelation method. SAR QSAR Environ Res 3:301-306.
105. Meylan WM, Howard PH, Boethling RS. 1996. Improved method for estimating water solubility from octanol/water partition coefficient. Environ Toxicol Chem 15:100-106.
106. ow Program. Estimation of Water Solubility from Log Octanol/Water Partition Coefficient. Syracuse, NY, USA.
107. U.S. Environmental Protection Agency. 1987. GEMS User's Guide: General Sciences. Laurel, MD.
108. Myrdal PB, Manka AM, Yalkowsky SH. 1995. AQUAFAC 3: Aqueous functional group activity coefficients. Application to the estimation of aqueous solubility. Chemosphere 30:1619-1637.
109. Banerjee S. 1996. Estimating water solubilities of organics as a function of temperature. Water Res 30:2222-2225.
110. Kuhne R, Ebert R-U, Kleint F, Schmidt G, Schüürmann G. 1995. Group contribution methods to estimate water solubility of organic chemicals. Chemosphere 30:2061-2077.
111. Meylan WM, Howard PH. 1996. Water solubility estimation by base compound modification: Current status. U.S. Environmental Protection Agency, Contract 68-D2-0141. Syracuse Research, Syracuse, NY.
112. Klopman G, Wang S, Balthasar DM. 1992. Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation. J Chem Inf Comput Sci 32:474-482.
113. Huuskonen J. 2001. Estimation of water solubility from atom-type electrotopological state indices. Environ Toxicol Chem 20: 491-497.
114. Hine J, Mookerjee PK. 1975. The intrinsic hydrophilic character of organic compounds correlations in terms of structural contributions. J Org Chem 40:292-298.
115. Meylan WM, Howard PH. 1991. Bond contribution method for estimating Henry's law constants. Environ Toxicol Chem 10: 1283-1293.
116. Syracuse Research. 1996. HENRY Program. Estimation of Henry's law constant. Syracuse, NY, USA.
117. Russell CJ, Dixon SL, Jurs PC. 1992. Computer-assisted study of the relationship between molecular structure and Henry's law constant. Anal Chem 64:1350-1355.
118. Suzuki T, Ohtaguchi K, Koide K. 1992. Application of principal components analysis to calculate Henry's law constant from molecular structure. Comput Chem 16:41-52.
119. Veith GD, DeFoe DL, Bergstedt BV. 1979. Measuring and estimating the bioconcentration factor of chemicals in fish. J Fish Res Board Can 36:1040-1048.
120. Isnard P, Lambert S. 1988. Estimating bioconcentration factors from octanol-water partition coefficient and aqueous solubility. Chemosphere 17:21-34.
121. Veith GD, Kosian P. 1983. Estimating bioconcentration potential from octanol/water partition coefficients. In Mackay D, Paterson S, Eisenreich SJ, eds, Physical Behavior of PCBs in the Great Lakes. Ann Arbor Science, Ann Arbor, MI, USA, pp 269-282.
122. Saito S, Tanoue A, Matsuo M. 1991. Applicability of the I/O-characters to a quantitative description of bioconcentration of organic chemicals in fish. Chemosphere 24:81-87.
123. Bintein S, Devillers J, Karcher W. 1993. Nonlinear dependence of fish bioconcentration on n-octanol/water partition coefficient. SAR QSAR Environ Res 1:29-39.
124. Meylan WM, Howard PH, Boethling RS, Aronson D, Printup H, Gouchie S. 1999. Improved method for estimating bioconcentration/bioaccumulation factor from octanol/water partition coefficient. Environ Toxicol Chem 18:664-672.
125. Lu X, Tao S, Hu H, Dawson RW. 2000. Estimation of bioconcentration factors of nonionic organic compounds in fish by molecular connectivity indices and polarity correction factors. Chemosphere 41:1675-1688.
126. OC Program. Estimation of Soil Adsorption Coefficient. Syracuse, NY, USA.
127. Baker JR, Mihelcic JR, Luehrs DC, Hickey JP. 1997. Evaluation of estimation methods for organic carbon normalized sorption coefficients. Water Environ Res 69:136-144.
128. Bahnick DA, Doucette WJ. 1988. Use of molecular connectivity indices to estimate soil sorption coefficients for organic chemicals. Chemosphere 17:1703-1715.
129. oc) for soils using the fragment constant method. Environ Sci Technol 33:2719-2725.