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预测有机化合物对水蚤EC50值的片段常数法

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习晓环, 陶澍, 徐福留, 李本纲, 曹军. 预测有机化合物对水蚤EC50值的片段常数法[J]. 环境化学, 2001, 20(2): 145-150.
引用本文: 习晓环, 陶澍, 徐福留, 李本纲, 曹军. 预测有机化合物对水蚤EC50值的片段常数法[J]. 环境化学, 2001, 20(2): 145-150.
shu
Xi Xiaohuan, Tao Shu, Xu Fuliu, Li Bengang, Cao Jun. A FRAGMENT CONSTANT MODEL FOR PREDICTION OF EC50 OFORGANIC COMPOUNDS TO DAPHNIA[J]. Environmental Chemistry, 2001, 20(2): 145-150.
Citation: Xi Xiaohuan, Tao Shu, Xu Fuliu, Li Bengang, Cao Jun. A FRAGMENT CONSTANT MODEL FOR PREDICTION OF EC50 OFORGANIC COMPOUNDS TO DAPHNIA[J]. Environmental Chemistry, 2001, 20(2): 145-150.
shu

预测有机化合物对水蚤EC50值的片段常数法

  • 基金项目:

    国家自然科学基金项目(49971070)

    国家杰出青年基金(49525102)资助.

A FRAGMENT CONSTANT MODEL FOR PREDICTION OF EC50 OFORGANIC COMPOUNDS TO DAPHNIA

  • 1.

    Department of Urban and Environmental Science, Peking University, Beijing, 100871

  • Fund Project:

  • 摘要: 根据217种化合物建立了估算有机化合物对水蚤EC50值(48h半数影响浓度)的片段常数模型,分析了模型的误差及稳健性。研究结果表明,有机化合物的片段常数和结构因子与水蚤的EC50值倒数的对数(lg1/EC50)显着相关,可以根据片段常数法估算有机化合物对水蚤的EC50.模型的可决系数为0.9687,平均绝对误差0.40个对数单位,其中68.7%化合物的误差小于0.5个对数单位.
    Abstract: A fragment constant model was developed based on experimental data of 217 chemicals from various classes for estimation of their EC50. The model was verified using an independent set of data randomly selected. The coefficient of determination of the final model is 0.9687 with a mean resid-ual of 0.40 lg-units. The robustness of the model was discussed based on the results of two sorts of jackknife tests.
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    [2] Stephenson R R,Chronic Toxicity Tests with Daphnia Magna．Environ.Pollu.,1984,36∶95—107
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    [7] Tao S,Hu H Y,Dawson R et al.,Fragment Constant Method for Prediction of Fish Bioconcentration Factors of Nonpolar Chemicals.Chemosphere,待发表
    [8] 习晓环,陶澍,徐福留等,根据片段常数法估算有机化合物对虹鳟的LC50值．待发表
    [9] Tomlin C,The Pesticides Manual:Incorporating the Agrochemicals Handbook．10th Ed.,Farnham,Surry,British Crop Protection Council,1994
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  • 收稿日期:  2000-07-20
习晓环, 陶澍, 徐福留, 李本纲, 曹军. 预测有机化合物对水蚤EC50值的片段常数法[J]. 环境化学, 2001, 20(2): 145-150.
引用本文: 习晓环, 陶澍, 徐福留, 李本纲, 曹军. 预测有机化合物对水蚤EC50值的片段常数法[J]. 环境化学, 2001, 20(2): 145-150.
shu
Xi Xiaohuan, Tao Shu, Xu Fuliu, Li Bengang, Cao Jun. A FRAGMENT CONSTANT MODEL FOR PREDICTION OF EC50 OFORGANIC COMPOUNDS TO DAPHNIA[J]. Environmental Chemistry, 2001, 20(2): 145-150.
Citation: Xi Xiaohuan, Tao Shu, Xu Fuliu, Li Bengang, Cao Jun. A FRAGMENT CONSTANT MODEL FOR PREDICTION OF EC50 OFORGANIC COMPOUNDS TO DAPHNIA[J]. Environmental Chemistry, 2001, 20(2): 145-150.
shu

预测有机化合物对水蚤EC50值的片段常数法

  • 收稿日期:  2000-07-20
基金项目:

国家自然科学基金项目(49971070)

国家杰出青年基金(49525102)资助.

摘要: 根据217种化合物建立了估算有机化合物对水蚤EC50值(48h半数影响浓度)的片段常数模型,分析了模型的误差及稳健性。研究结果表明,有机化合物的片段常数和结构因子与水蚤的EC50值倒数的对数(lg1/EC50)显着相关,可以根据片段常数法估算有机化合物对水蚤的EC50.模型的可决系数为0.9687,平均绝对误差0.40个对数单位,其中68.7%化合物的误差小于0.5个对数单位.

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