메뉴 건너뛰기




Volumn 24, Issue 5-6, 1998, Pages 653-663

Prediction of aqueous solubility coefficients of polychlorinated biphenyls by use of computer-calculated molecular properties

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; CORRELATION METHODS; MOLECULAR WEIGHT; REGRESSION ANALYSIS; SOLUBILITY;

EID: 0032125004     PISSN: 01604120     EISSN: 18736750     Source Type: Journal    
DOI: 10.1016/S0160-4120(98)00023-3     Document Type: Conference Paper
Times cited : (17)

References (27)
  • 1
    • 34250257755 scopus 로고
    • Analysis of polychlorinated biphenyls (PCB) by glass capillary gas chromatography. Composition of technical Aroclor-and clophen-PCB mixtures
    • Ballschmiter, K.; Zell, M. Analysis of polychlorinated biphenyls (PCB) by glass capillary gas chromatography. Composition of technical Aroclor-and Clophen-PCB mixtures. Fresenius' Z. Anal. Chem. 302: 20-31; 1980.
    • (1980) Fresenius' Z. Anal. Chem. , vol.302 , pp. 20-31
    • Ballschmiter, K.1    Zell, M.2
  • 2
    • 0024053981 scopus 로고
    • Improved estimation of solubility and partitioning through correction of UNIFAC-derived activity coefficients
    • Banerjee, S.; Howard, Ph.H. Improved estimation of solubility and partitioning through correction of UNIFAC-derived activity coefficients. Environ. Sci. Technol. 22: 839-841; 1988.
    • (1988) Environ. Sci. Technol. , vol.22 , pp. 839-841
    • Banerjee, S.1    Howard, P.H.2
  • 4
    • 0001354120 scopus 로고
    • Theoretical and experimental relationships between soil adsorption, octanol-water partition coefficients, aqueous solubilities, bioconcentration factors and parachor
    • Briggs, G.G. Theoretical and experimental relationships between soil adsorption, octanol-water partition coefficients, aqueous solubilities, bioconcentration factors and parachor. J. Agri. Food Chem. 29: 1050-1059; 1979.
    • (1979) J. Agri. Food Chem. , vol.29 , pp. 1050-1059
    • Briggs, G.G.1
  • 6
    • 0026695666 scopus 로고
    • Quantitative structure-property relationships for aqueous solubilities and Henry's law constants of polychlorinated biphenyls
    • Dunnlvant, F.M.; Elzerman, A. W.; Jurs, P.C.; Hasan, M.N. Quantitative structure-property relationships for aqueous solubilities and Henry's law constants of polychlorinated biphenyls. Environ. Sci. Technol. 26: 1567; 1992.
    • (1992) Environ. Sci. Technol. , vol.26 , pp. 1567
    • Dunnlvant, F.M.1    Elzerman, A.W.2    Jurs, P.C.3    Hasan, M.N.4
  • 7
    • 0017645935 scopus 로고
    • Hydrogen-bonding parameter and its significance in quantitative structure-activity studies
    • Fujita, T.; Nishioka, T.; Nakajima, M. Hydrogen-bonding parameter and its significance in quantitative structure-activity studies. J. Med. Chem. 20: 1071-1081; 1977.
    • (1977) J. Med. Chem. , vol.20 , pp. 1071-1081
    • Fujita, T.1    Nishioka, T.2    Nakajima, M.3
  • 9
    • 0024000509 scopus 로고
    • Octanol-water partition coefficients of polychlorinated biphenyl congeners
    • Hawker, D.W.; Connell, D.W. Octanol-water partition coefficients of polychlorinated biphenyl congeners. Environ. Sci. Technol. 22: 382-387; 1988.
    • (1988) Environ. Sci. Technol. , vol.22 , pp. 382-387
    • Hawker, D.W.1    Connell, D.W.2
  • 10
    • 0028818404 scopus 로고
    • Generator column determination of aqueous solubilities for non-ortho and mono-ortho substituted polychlorinated biphenyls
    • Hong, C.S.; Qiao, H. Generator column determination of aqueous solubilities for non-ortho and mono-ortho substituted polychlorinated biphenyls. Chemosphere 31(11/12): 4549-4557; 1995.
    • (1995) Chemosphere , vol.31 , Issue.11-12 , pp. 4549-4557
    • Hong, C.S.1    Qiao, H.2
  • 12
    • 0024017375 scopus 로고
    • Linear solvation energy relationships. 44. Parameter estimation rules that allow accurate prediction of octanol/ water partition coefficients and other solubility and toxicity properties of polychlorinated biphenyls and polycyclic aromatic hydrocarbons
    • Kamlet, M.J.; Doherty, R.M.; Carr, P.W.; Mackay, D.; Abraham, M.M.; Taft, R.W. Linear solvation energy relationships. 44. parameter estimation rules that allow accurate prediction of octanol/ water partition coefficients and other solubility and toxicity properties of polychlorinated biphenyls and polycyclic aromatic hydrocarbons. Environ. Sci. Technol. 22: 503-509; 1988.
    • (1988) Environ. Sci. Technol. , vol.22 , pp. 503-509
    • Kamlet, M.J.1    Doherty, R.M.2    Carr, P.W.3    Mackay, D.4    Abraham, M.M.5    Taft, R.W.6
  • 13
    • 0016771380 scopus 로고
    • Molecular connectivity. I: Nonspecific local anesthesia
    • Kier, L.B.; Hall, L.H.; Murray, W.J.; Landić, M. Molecular connectivity. I: Nonspecific local anesthesia. J. Pharm. Sci. 64(12): 1971-1974; 1975.
    • (1975) J. Pharm. Sci. , vol.64 , Issue.12 , pp. 1971-1974
    • Kier, L.B.1    Hall, L.H.2    Murray, W.J.3    Landić, M.4
  • 14
    • 84961980743 scopus 로고
    • COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
    • Klamt, A.; Schüürmann, G. COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J. Chem. Soc. Perkin Trans. 2(5): 799-805; 1993.
    • (1993) J. Chem. Soc. Perkin Trans. , vol.2 , Issue.5 , pp. 799-805
    • Klamt, A.1    Schüürmann, G.2
  • 15
    • 0020128914 scopus 로고
    • Correlation of bioconcentration factors
    • Mackay, D. Correlation of bioconcentration factors. Environ. Sci. Technol. 16: 274-278; 1982.
    • (1982) Environ. Sci. Technol. , vol.16 , pp. 274-278
    • Mackay, D.1
  • 16
    • 0027230088 scopus 로고
    • Prediction of gas chromatographic retention indexes of environmental polychlorinated dibenzo-p-dioxins and dibenzofurans by use of computer-calculated molecular properties
    • Makino, M.; Kamiya, M.; Matsushita, H. Prediction of gas chromatographic retention indexes of environmental polychlorinated dibenzo-p-dioxins and dibenzofurans by use of computer-calculated molecular properties. Environ. Int. 19: 203-210; 1993.
    • (1993) Environ. Int. , vol.19 , pp. 203-210
    • Makino, M.1    Kamiya, M.2    Matsushita, H.3
  • 17
    • 0021411328 scopus 로고
    • Aqueous solubilities, octanol/water partition, coefficients, and entropies of melting of chlorinated benzenes and biphenyls
    • Miller, M.M.; Ghodbane, S.; Wasik, S.P.; Tewari, Y.B.; Martire, D.E. Aqueous solubilities, octanol/water partition, coefficients, and entropies of melting of chlorinated benzenes and biphenyls. J. Chem. Eng. Data 29: 184-190; 1984.
    • (1984) J. Chem. Eng. Data , vol.29 , pp. 184-190
    • Miller, M.M.1    Ghodbane, S.2    Wasik, S.P.3    Tewari, Y.B.4    Martire, D.E.5
  • 18
    • 0016189181 scopus 로고
    • Partition coefficient to measure bioconcentration potential of organic chemicals in fish
    • Neely, W.B.; Branson, D.R.; Blau, G.E, Partition coefficient to measure bioconcentration potential of organic chemicals in fish. Environ. Sci. Technol. 8: 1113-1115; 1974.
    • (1974) Environ. Sci. Technol. , vol.8 , pp. 1113-1115
    • Neely, W.B.1    Branson, D.R.2    Blau, G.E.3
  • 19
    • 0024679712 scopus 로고
    • Prediction of aqueous solubility of organic chemicals based on molecular structure. 2. Application to PNAs, PCBs, PCDDs, etc
    • Nirmalakhandan, N.N.; Speece, R.E. Prediction of aqueous solubility of organic chemicals based on molecular structure. 2. Application to PNAs, PCBs, PCDDs, etc. Environ. Sci. Technol. 23: 708-713; 1989.
    • (1989) Environ. Sci. Technol. , vol.23 , pp. 708-713
    • Nirmalakhandan, N.N.1    Speece, R.E.2
  • 21
    • 0025891425 scopus 로고
    • Correlation of aqueous solubility and octanol-water partition coefficient based on molecular structure
    • Patil, G.S. Correlation of aqueous solubility and octanol-water partition coefficient based on molecular structure. Chemosphere 22(8): 723-738; 1991.
    • (1991) Chemosphere , vol.22 , Issue.8 , pp. 723-738
    • Patil, G.S.1
  • 22
    • 8644280181 scopus 로고
    • On characterization of molecular branching
    • Randić, M. On characterization of molecular branching. J. Am. Chem. Soc. 97(23): 6609-6615; 1975.
    • (1975) J. Am. Chem. Soc. , vol.97 , Issue.23 , pp. 6609-6615
    • Randić, M.1
  • 24
    • 0027465604 scopus 로고
    • Application of the mobile order theory to the prediction of aqueous solubility of chlorinated benzenes and biphenyls
    • Ruelle, P.; Buchmann, M.; Nam-Tran, H.; Kesselring, W. Application of the mobile order theory to the prediction of aqueous solubility of chlorinated benzenes and biphenyls. Environ. Sci. Technol. 27: 266-270; 1993.
    • (1993) Environ. Sci. Technol. , vol.27 , pp. 266-270
    • Ruelle, P.1    Buchmann, M.2    Nam-Tran, H.3    Kesselring, W.4
  • 25
    • 0025390935 scopus 로고
    • MOPAC: A semiempirical molecular orbital program
    • Stewatt, J.J.P. MOPAC: A semiempirical molecular orbital program. J. Comput. -Aided Mol. Des. 4: 1-105; 1990.
    • (1990) J. Comput. -Aided Mol. Des. , vol.4 , pp. 1-105
    • Stewatt, J.J.P.1
  • 27
    • 0019840171 scopus 로고
    • Correlation of water solubility with octanol-water partition coefficient
    • Yalkowsky, S.H.; Valvani, S.C. Correlation of water solubility with octanol-water partition coefficient. J. Pharm. Sci. 70(10): 1177-1178; 1981.
    • (1981) J. Pharm. Sci. , vol.70 , Issue.10 , pp. 1177-1178
    • Yalkowsky, S.H.1    Valvani, S.C.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.