氟化酚类化合物急性毒性的定量构效关系研究

Quantitative structure-activity relationship studies of fluorinated phenol compound

应用分子形状指数（^mK）、电拓扑状态指数（匠）构建氟化酚类化合物定量结构一急性毒性关系模型，其多元相关系数为0．986，并用Jackknife法进行稳健性检验，相关系数在0．983～0．992之间，具有良好的稳健性和预测能力，计算值与实验值颇为吻合，结果优于文献方法。

Based on the molecular shape index （mK） and atom-type electrotopological state index （Ek）,a quantitative structure-activity relationship between mK, Ek and acute toxicity of fluorinated phenol compound to Tetrahymena Pyriformis is developed. The correlation coefficient （R） of the model is 0.986.The robustness of the regression model was validated by Jackknife method, and the results showed that the R was between 0.983 and 0.992. The present study demonstrates that the model is highly reliable and has favorable predictive ability. The calculated values are in good agreement with experimental data, and the estimated results are all better than the relevant achievements of literatures.