HU Hai-ying, TAO Shu, LU Xiao-xia, XI Xiao-huan. PREDICTION OF BIOCONCENTRATION FACTOR OF NON-POLAR ORGANIC COMPOUNDS BY FRAGMENT CONSTANT REGRESSION[J]. ACTA HYDROBIOLOGICA SINICA, 2002, 26(1): 25-30.
Citation: HU Hai-ying, TAO Shu, LU Xiao-xia, XI Xiao-huan. PREDICTION OF BIOCONCENTRATION FACTOR OF NON-POLAR ORGANIC COMPOUNDS BY FRAGMENT CONSTANT REGRESSION[J]. ACTA HYDROBIOLOGICA SINICA, 2002, 26(1): 25-30.

PREDICTION OF BIOCONCENTRATION FACTOR OF NON-POLAR ORGANIC COMPOUNDS BY FRAGMENT CONSTANT REGRESSION

  • Received Date: October 31, 1999
  • Rev Recd Date: April 19, 2001
  • Published Date: January 24, 2002
  • Relationship between bioconcentration factor and fragment constants was investigated. Aprediction model was developed on the basis of the observed BCF values of 80 non-polar organic compounds. The precision of the model was evaluated using adjusted coefficient of determination and studentized residuals. Jackknife tests was applied to examine the robustness of the prediction model. The coefficient of determination and the mean residual of the model was 0.995 and 0.1836, respectively.
  • [1]
    Koch R. Molecular connectivity index for assessing ecotoxicological behaviour of organic compounds [J]. Toxicol. Environ. Chem., 1983,6:87-96[2] 卢晓霞、陶澍、胡海瑛,等. 根据分子连接性指数估算非极性有机化合物在鱼体中的生物富集因子[J]. 环境科学,1999,20:9-12[3] Leo A J. Symposium on structure-activity correlations in studies of toxicity and bio-concentration with aquatic organisms [M]. Great Lakes Research Advisory Board, Burlington, Ontario, 1975:151[4] Hammett L. Physical organic chemistry: reaction rates, equilibria and mechanisms (2nd ed.) [M]. Newyork:McGraw-Hill, 1970[5] 朴海善,陶澍,胡海瑛. 估算有机化合物土壤吸着系数Koc的片段常数法[J]. 土壤学报,2000,37:209-216[6] Nirmalakhandan N N, Speece R E. Prediction of aqueous solubility of organic chemicals based on molecular structure [J]. Environ. Sci. Technol., 1988,22:328-338[7] Sparling J et al. The effects of degree of ortho chloro substitution on the pharmacokinetics of five hexachlorobiphenyls in the rat [J]. Chemosphere, 1980, 9:29-137[8] Shaw G R, Connell D W. Relationships between steric factors and bioconcentration of polychlorinated biphenyls (PCB's) by the sea mullet (Mugil cephalus Linnaeus) [J],Chemosphere, 1980,9:731-743[9] Oliver B G, Niimi A J. Bioconcentration factors of some balogenated organics for rainbow trout: limitations in their use for prediction of environmental residues [J]. Environ. Sci. Technol, 1985,19:842-849[10] Muir D C G. Bioconcentration of PCDD's by fish: effects of molecular structure and water chemistry [J]. Chemosphere, 1985,14:829-833[11] Karin Fox et al., Kinetics of bioconcentration and clearance of 28 polychlorinated biphenyl congeners in Zebrafish (Brachydeanio rerio) [J],Ecotox. Environ. Safety, 1994,28:9-109

    Koch R. Molecular connectivity index for assessing ecotoxicological behaviour of organic compounds [J]. Toxicol. Environ. Chem., 1983,6:87-96[2] 卢晓霞、陶澍、胡海瑛,等. 根据分子连接性指数估算非极性有机化合物在鱼体中的生物富集因子[J]. 环境科学,1999,20:9-12[3] Leo A J. Symposium on structure-activity correlations in studies of toxicity and bio-concentration with aquatic organisms [M]. Great Lakes Research Advisory Board, Burlington, Ontario, 1975:151[4] Hammett L. Physical organic chemistry: reaction rates, equilibria and mechanisms (2nd ed.) [M]. Newyork:McGraw-Hill, 1970[5] 朴海善,陶澍,胡海瑛. 估算有机化合物土壤吸着系数Koc的片段常数法[J]. 土壤学报,2000,37:209-216[6] Nirmalakhandan N N, Speece R E. Prediction of aqueous solubility of organic chemicals based on molecular structure [J]. Environ. Sci. Technol., 1988,22:328-338[7] Sparling J et al. The effects of degree of ortho chloro substitution on the pharmacokinetics of five hexachlorobiphenyls in the rat [J]. Chemosphere, 1980, 9:29-137[8] Shaw G R, Connell D W. Relationships between steric factors and bioconcentration of polychlorinated biphenyls (PCB's) by the sea mullet (Mugil cephalus Linnaeus) [J],Chemosphere, 1980,9:731-743[9] Oliver B G, Niimi A J. Bioconcentration factors of some balogenated organics for rainbow trout: limitations in their use for prediction of environmental residues [J]. Environ. Sci. Technol, 1985,19:842-849[10] Muir D C G. Bioconcentration of PCDD's by fish: effects of molecular structure and water chemistry [J]. Chemosphere, 1985,14:829-833[11] Karin Fox et al., Kinetics of bioconcentration and clearance of 28 polychlorinated biphenyl congeners in Zebrafish (Brachydeanio rerio) [J],Ecotox. Environ. Safety, 1994,28:9-109
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