| 信息理论指数及其在有机磷农药毒性预测研究中的应用 |
| 摘要点击 1415 全文点击 1628 投稿时间：1994-11-07 |
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| 中文关键词 信息理论指数 价分子连接性指数 结构活性关系 有机磷农药 毒性预测 |
| 英文关键词 information theoretic indices valence molecular connectivity indices structure-toxicity relationship organophosphorus pesticides prediction of toxicity |
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| 中文摘要 |
| 为探讨化合物结构与毒性关系研究方法,将定量描述分子结构特征的信息理论指数、价分子连接性指数应用于有机磷农药毒性预测研究,提出了基团信息参数。运用判别分析、多元非线性回归分析,依据114种有机磷农药急性毒性数据资料,按动物不同给药途径,分别建立定性、定量预测模型,定性判别回代符合率均在83.33%以上,定量回归方程相关指数R2均在0.81以上,回归残差呈正态分布。预测分析,预测值均在LD50测定值的95%可信区间内。预测效果满意。 |
| 英文摘要 |
| The information theoretic indices and the valenca molecular connectivity indices as the characteristics of molecular structure were applied to predicting the toxicities of organophosphorus pesticides.Radical information parameter was suggested.According to the data on acute toxicities of 114 organophosphorus Pesticides and different channels that the pesticides were given, the qualitative and quantitative prediction models were estabilished along with a discriminatory analysis and a multiple non-linear regression analysis. Rates of qualitative discriminatory analysis were not less than 83.33%. The correlation indices of quantitative regression models (R2) were over 0.81. Residuals showed the normal distribution. Predicted values LD50 by the regression equations were within a 95% confidence interval of observed values. |
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