메뉴 건너뛰기




Volumn 38, Issue 4, 1998, Pages 720-725

QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001011568     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci980022t     Document Type: Article
Times cited : (169)

References (40)
  • 2
    • 11344250097 scopus 로고
    • Neely, W. B., Blau, G. E., Eds.; Chemical Rubber; Boca Raton, FL
    • (b) Lyman, W. J. In Environmental Exposure from Chemicals; Neely, W. B., Blau, G. E., Eds.; Chemical Rubber; Boca Raton, FL, 1985; Vol. I.
    • (1985) Environmental Exposure from Chemicals , vol.1
    • Lyman, W.J.1
  • 3
    • 0018682075 scopus 로고
    • Finding Fugacity Feasible
    • (a) Mackay, D. Finding Fugacity Feasible. Environ. Sci. Technol. 1979, 13, 1218-1223.
    • (1979) Environ. Sci. Technol. , vol.13 , pp. 1218-1223
    • Mackay, D.1
  • 6
    • 84940590029 scopus 로고
    • Critical Review of Henry's Law Constants for Chemicals of Environmental Interest
    • Mackay, D.; Shiu, W. Y. A Critical Review of Henry's Law Constants for Chemicals of Environmental Interest. J. Phys. Chem. Ref. Data 1981, 10, 1175-1199.
    • (1981) J. Phys. Chem. Ref. Data , vol.10 , pp. 1175-1199
    • Mackay, D.1    Shiu, W.Y.A.2
  • 7
    • 85034476739 scopus 로고
    • Lyman, W. J., Reehl, W. F., Rosenblatt, D. H., Eds.; McGraw-Hill: New York, Chapter 15
    • (a) Thomas, R. G. In Handbook of Chemical Property Estimation Methods; Lyman, W. J., Reehl, W. F., Rosenblatt, D. H., Eds.; McGraw-Hill: New York, 1982; Chapter 15.
    • (1982) Handbook of Chemical Property Estimation Methods
    • Thomas, R.G.1
  • 8
    • 0004370409 scopus 로고    scopus 로고
    • The Vapor Pressure of Environmentally Significant Organic Chemicals: A Review of Methods and Data at Ambient Temperature
    • (b) Site, A. D. The Vapor Pressure of Environmentally Significant Organic Chemicals: A Review of Methods and Data at Ambient Temperature. J. Phys. Chem. Ref. Data 1997, 26, 157-193.
    • (1997) J. Phys. Chem. Ref. Data , vol.26 , pp. 157-193
    • Site, A.D.1
  • 9
    • 0018542567 scopus 로고
    • Vapor Pressures of Heavy Liquid Hydrocarbons by a Group-Contribution Methodol
    • (a) Macknick, A. B.; Prausnitz, J. M. Vapor Pressures of Heavy Liquid Hydrocarbons by a Group-Contribution Methodol. Ind. Eng. Chem. Fundam. 1979, 18, 348-353.
    • (1979) Ind. Eng. Chem. Fundam. , vol.18 , pp. 348-353
    • Macknick, A.B.1    Prausnitz, J.M.2
  • 10
    • 0019601179 scopus 로고
    • Estimation of Vapor Pressures of Heavy Liquid Hydrocarbons Containing Nitrogen or Sulfur by a Group-Contribution Methodol
    • (b) Edwards, D. R.; Prausnitz, J. M. Estimation of Vapor Pressures of Heavy Liquid Hydrocarbons Containing Nitrogen or Sulfur by a Group-Contribution Methodol. Ind. Eng. Chem. Fundam. 1981, 20, 280-283.
    • (1981) Ind. Eng. Chem. Fundam. , vol.20 , pp. 280-283
    • Edwards, D.R.1    Prausnitz, J.M.2
  • 11
    • 0002889406 scopus 로고
    • Structure Activity Relationships Using Molecular Connectivity Indices with Principle Component Analysis
    • Burkhard, L. P.; Andren, A. W.; Armstrong, D. E. Structure Activity Relationships Using Molecular Connectivity Indices with Principle Component Analysis. Chemosphere 1983, 12, 935-943.
    • (1983) Chemosphere , vol.12 , pp. 935-943
    • Burkhard, L.P.1    Andren, A.W.2    Armstrong, D.E.3
  • 12
    • 0022077365 scopus 로고
    • Estimation of Vapor Pressures for Polychlorinated Biphenyls: A Comparison of Eleven Predictive Methods
    • Burkhard, L. P.; Andren, A. W.; Armstrong, D. E. Estimation of Vapor Pressures for Polychlorinated Biphenyls: A Comparison of Eleven Predictive Methods. Environ. Sci. Technol. 1985, 19, 500-507.
    • (1985) Environ. Sci. Technol. , vol.19 , pp. 500-507
    • Burkhard, L.P.1    Andren, A.W.2    Armstrong, D.E.3
  • 14
    • 0025696309 scopus 로고
    • General Structure-Vapor Pressure Relationships for Organics
    • Banerjee, S.; Howard, P. H.; Lande, S. S. General Structure-Vapor Pressure Relationships for Organics. Chemosphere 1990, 21, 1173-1180.
    • (1990) Chemosphere , vol.21 , pp. 1173-1180
    • Banerjee, S.1    Howard, P.H.2    Lande, S.S.3
  • 16
    • 0001321370 scopus 로고
    • QSPR: The Correlation and Quantitative Prediction of Chemical and Physical Properties from Structure
    • (a) Katritzky, A. R.; Lobanov, V. S.; Karelson, M. QSPR: The Correlation and Quantitative Prediction of Chemical and Physical Properties from Structure. Chem. Soc. Rev. 1995, 279-287.
    • (1995) Chem. Soc. Rev. , pp. 279-287
    • Katritzky, A.R.1    Lobanov, V.S.2    Karelson, M.3
  • 17
    • 0000087194 scopus 로고    scopus 로고
    • QSPR as a Means of Predicting and Understanding Chemical and Physical Properties in Terms of Structure
    • (b) Katritzky, A. R.; Karelson, M.; Lobanov, V. S. QSPR as a Means of Predicting and Understanding Chemical and Physical Properties in Terms of Structure. Pure Appl. Chem. 1997, 69, 245-248.
    • (1997) Pure Appl. Chem. , vol.69 , pp. 245-248
    • Katritzky, A.R.1    Karelson, M.2    Lobanov, V.S.3
  • 19
    • 0027078680 scopus 로고
    • A New Method for the Estimation of the Aqueous Solubility of Organic Compounds
    • Bodor, N.; Huang, M. A New Method for the Estimation of the Aqueous Solubility of Organic Compounds. J. Pharm. Sci. 1992, 81, 954-960.
    • (1992) J. Pharm. Sci. , vol.81 , pp. 954-960
    • Bodor, N.1    Huang, M.2
  • 20
    • 0027007040 scopus 로고
    • Computer-Aided Prediction of Solubilities of Organic Compounds in Water
    • Suzuki, T.; Ohtaguchi, K.; Koide, K. Computer-Aided Prediction of Solubilities of Organic Compounds in Water. J. Chem. Eng. Jpn. 1992, 25, 729-734.
    • (1992) J. Chem. Eng. Jpn. , vol.25 , pp. 729-734
    • Suzuki, T.1    Ohtaguchi, K.2    Koide, K.3
  • 21
    • 0028429968 scopus 로고
    • Prediction of Aqueous Solubility of Organic Compounds
    • Nelson, T. M.; Jurs, P. C. Prediction of Aqueous Solubility of Organic Compounds. J. Chem. Inf. Comput. Sci. 1994, 34, 601-609.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 601-609
    • Nelson, T.M.1    Jurs, P.C.2
  • 22
    • 0002615508 scopus 로고    scopus 로고
    • Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure-Property Relationship
    • Sutter, J. M.; Jurs, P. C. Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure-Property Relationship. J. Chem. Inf. Comput. Sci. 1996, 36, 100-107.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 100-107
    • Sutter, J.M.1    Jurs, P.C.2
  • 23
    • 0001515707 scopus 로고    scopus 로고
    • Correlation of Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with Molecular Structure
    • Huibers, P. D. T.; Katritzky, A. R. Correlation of Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with Molecular Structure. J. Chem. Inf. Comput. Sci. 1998, 38, 283-292.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 283-292
    • Huibers, P.D.T.1    Katritzky, A.R.2
  • 24
    • 0001085722 scopus 로고
    • The Linear Free-Energy Relationship between Partition Coefficients and the Aqueous Solubility of Organic Liquids
    • (a) Hansch, C.; Quinlan, J. E.; Lawrence, G. L. The Linear Free-Energy Relationship between Partition Coefficients and the Aqueous Solubility of Organic Liquids. J. Org. Chem. 1968, 33, 347-350.
    • (1968) J. Org. Chem. , vol.33 , pp. 347-350
    • Hansch, C.1    Quinlan, J.E.2    Lawrence, G.L.3
  • 25
    • 0018927965 scopus 로고
    • Water Solubility and Octanol/Water Partition Coefficients of Organics. Limitations of the Solubility-Partition Coefficient Correlation
    • (b) Banerjee, S.; Yalkowsky, S. H.; Valvani, S. C. Water Solubility and Octanol/Water Partition Coefficients of Organics. Limitations of the Solubility-Partition Coefficient Correlation. Environ. Sci. Technol. 1980, 14, 1227-1229.
    • (1980) Environ. Sci. Technol. , vol.14 , pp. 1227-1229
    • Banerjee, S.1    Yalkowsky, S.H.2    Valvani, S.C.3
  • 26
    • 0000913406 scopus 로고
    • Relationships between Aqueous Solubility and Octanol-Water Partition Coefficients
    • (c) Mackay, D.; Bobra, A.; Shiu, W. Y.; Yalkowsky, S. H. Relationships between Aqueous Solubility and Octanol-Water Partition Coefficients. Chemosphere 1980, 9, 701-712.
    • (1980) Chemosphere , vol.9 , pp. 701-712
    • Mackay, D.1    Bobra, A.2    Shiu, W.Y.3    Yalkowsky, S.H.4
  • 27
    • 37049071153 scopus 로고
    • Hydrogen Bonding. Part 34. The Factors that Influence the Solubility of Gases and Vapours in Water at 298 K, and a New Method for its Determination
    • (a) Abraham, M. H.; Andonian-Haftvan, J.; Whiting, G. S.; Leo, A.; Taft, R. S. Hydrogen Bonding. Part 34. The Factors that Influence the Solubility of Gases and Vapours in Water at 298 K, and a New Method for its Determination. J. Chem. Soc., Perkin Trans. 2 1994, 1777-1791.
    • (1994) J. Chem. Soc., Perkin Trans. 2 , pp. 1777-1791
    • Abraham, M.H.1    Andonian-Haftvan, J.2    Whiting, G.S.3    Leo, A.4    Taft, R.S.5
  • 28
    • 0029817851 scopus 로고    scopus 로고
    • A Critical Review of Henry's Law Constants for Environmental Applications
    • (b) Staudinger, J.; Roberts, P. V. A Critical Review of Henry's Law Constants for Environmental Applications. Critical Rev. Environ. Sci. Technol. 1996, 26, 205-297.
    • (1996) Critical Rev. Environ. Sci. Technol. , vol.26 , pp. 205-297
    • Staudinger, J.1    Roberts, P.V.2
  • 29
    • 0022075964 scopus 로고
    • Relationships between Octanol-Water Partition Coefficient and Aqueous Solubility
    • (a) Miller, M. M.; Waslk, S. P.; Huang, G. L.; Shiu, W. Y.; Mackay, D. Relationships between Octanol-Water Partition Coefficient and Aqueous Solubility. Environ. Sci. Technol. 1985, 19, 522-529.
    • (1985) Environ. Sci. Technol. , vol.19 , pp. 522-529
    • Miller, M.M.1    Waslk, S.P.2    Huang, G.L.3    Shiu, W.Y.4    Mackay, D.5
  • 30
    • 0018455628 scopus 로고
    • Solubilities and Partitioning 2. Relationships between Aqueous Solubilities, Partition Coefficients, and Molecualr Surface Areas of Rigid Aromatic Hydrocarbons
    • (b) Yalkowsky, S. H.; Valvani, S. C. Solubilities and Partitioning 2. Relationships between Aqueous Solubilities, Partition Coefficients, and Molecualr Surface Areas of Rigid Aromatic Hydrocarbons. J. Chem. Eng. Data 1979, 24, 127-129.
    • (1979) J. Chem. Eng. Data , vol.24 , pp. 127-129
    • Yalkowsky, S.H.1    Valvani, S.C.2
  • 31
    • 0024363475 scopus 로고
    • Aqueous Solubility and n-Octanol/Water Partition Coefficient Correlations
    • (c) Isnard, P.; Lambert, S. Aqueous Solubility and n-Octanol/Water Partition Coefficient Correlations. Chemosphere 1989, 18, 1837-1853.
    • (1989) Chemosphere , vol.18 , pp. 1837-1853
    • Isnard, P.1    Lambert, S.2
  • 32
    • 0031014725 scopus 로고    scopus 로고
    • n-Octanol-Water Partition Coefficients, Aqueous Solubilities, and Henry's Law Constants of Fatty Acid Esters
    • (d) Krop, H. B.; van Velzen, M. J. M.; Parsons, J. R.; Govers, H. A. J. n-Octanol-Water Partition Coefficients, Aqueous Solubilities, and Henry's Law Constants of Fatty Acid Esters. Chemosphere 1997, 34, 107-119.
    • (1997) Chemosphere , vol.34 , pp. 107-119
    • Krop, H.B.1    Van Velzen, M.J.M.2    Parsons, J.R.3    Govers, H.A.J.4
  • 33
    • 0026004450 scopus 로고
    • Bond Contribution Method for Estimating Henry's Law Constants
    • Meylan, W. M.; Howard, P. H. Bond Contribution Method for Estimating Henry's Law Constants. Environ. Toxicol. Chem. 1991, 10, 1283-1293.
    • (1991) Environ. Toxicol. Chem. , vol.10 , pp. 1283-1293
    • Meylan, W.M.1    Howard, P.H.2
  • 34
    • 0039330030 scopus 로고    scopus 로고
    • Prediction of Critical Micelle Concentration Using a Quantitative Structure-Property Relationship Approach. 1. Nonionic Surfactants
    • Huibers, P. D. T.; Lobanov, V. S.; Katritzky, A. R.; Shah, D. O.; Karelson, M. Prediction of Critical Micelle Concentration Using a Quantitative Structure-Property Relationship Approach. 1. Nonionic Surfactants. Langmuir 1996, 12, 1462-1470.
    • (1996) Langmuir , vol.12 , pp. 1462-1470
    • Huibers, P.D.T.1    Lobanov, V.S.2    Katritzky, A.R.3    Shah, D.O.4    Karelson, M.5
  • 38
    • 0000115399 scopus 로고    scopus 로고
    • A QSPR Study of the Solubility of Gases and Vapors in Water
    • Katritzky, A. R.; Mu, L.; Karelson, M. A QSPR Study of the Solubility of Gases and Vapors in Water. J. Chem. Inf. Comput. Sci. 1996, 36, 1162-1168.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 1162-1168
    • Katritzky, A.R.1    Mu, L.2    Karelson, M.3
  • 39
    • 18144404059 scopus 로고    scopus 로고
    • Correlation of Boiling Point with Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics
    • Katritzky, A. R.; Mu, L.; Lobanov, V. S.; Karelson, M. Correlation of Boiling Point with Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics. J. Phys. Chem. 1996, 100, 10400-10407.
    • (1996) J. Phys. Chem. , vol.100 , pp. 10400-10407
    • Katritzky, A.R.1    Mu, L.2    Lobanov, V.S.3    Karelson, M.4
  • 40
    • 0000853599 scopus 로고    scopus 로고
    • QSPR Prediction of Vapor Pressure from Solely Theoretically-Derived Descriptors
    • Liang, C. K.; Gallagher, D. A. QSPR Prediction of Vapor Pressure from Solely Theoretically-Derived Descriptors. J. Chem. Inf. Comput. Sci. 1998, 38, 321-324.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 321-324
    • Liang, C.K.1    Gallagher, D.A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.