| 酚取代微生物的QSAR研究 |
| 摘要点击 622 全文点击 617 投稿时间：1994-04-05 |
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| 中文关键词 酚取代衍生物 分子表面积 代基当量 MicrotoxR |
| 英文关键词 substituted phenol derivatives molecular surface area substituent equivalent MicrotoxR |
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| 中文摘要 |
| 计算了带7种不同取代基的29种酚取代衍生物的分子表面积。用分子表面积,OH基表面积,代基当量作为描述变量,对上述化合物的MicrotoxR毒性进行了回归分析,得到有一定意义的回归方程,其相关系数为0.90。如果氰取代酚作为局外化合物,则相关系数达0.94。说明这些参数在预言毒性方面有重要意义。 |
| 英文摘要 |
| The molecular surface areas of 29 substitutedphenol with 7 various substituents were calculated. In addition to molecular surface area and OHgroup's surface area, the substituent equivalentwas pointed out to be necessary to be used as adescriptive variable. Using the three Parameters,a regression analysis was performed for the MicrotoxR toxicities of above mentioned compounds,giving a meaningful regression equation with acorrelation coefficient of 0.90.If 4-cyanophenolof them were regarded as an outlier and deletedfrom the above compounds in question,then thecorrelation coefficient was up to 0.94. The results show that these parameters were importantin predicting the toxicity of some compounds. |
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