预测有机化合物对水蚤EC_(50)值的片段常数法

A FRAGMENT CONSTANT MODEL FOR PREDICTION OF EC_(50) OFORGANIC COMPOUNDS TO DAPHNIA

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)显著相关,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．

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.