| 硝基芳烃对斜生栅列藻的毒性与结构相关性研究 |
| 摘要点击 1051 全文点击 1490 投稿时间：1995-09-28 |
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| 中文关键词 硝基芳烃 量化参数 毒性 QSAR方程 |
| 英文关键词 structure toxicity nitroaromatics Scenedesmus obliquus |
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| 中文摘要 |
| 采用量子化学MNDO法计算了18种硝基芳烃化合物的分子量低空轨道能(ELUMO),分子最高占有轨道能(EHOMO),生成热之差△(△Hf),偶极矩μ及净电荷Q-NO2.用这5种量化参数对斜生栅列藻的急性毒性值进行定量构效关系(QSAR)研究,得到如下3参数方程:-logEC50=2.92-0.077△(△Hf)+0.08μ+0.28 EHOMO,n=18,r=0.961,S=0.173.应用所得方程计算了所研究系列化合物的毒性,讨论了各类化合物的毒性作用。 |
| 英文摘要 |
| ELUMO, EHOMO, △(△Hf),μ and Q-NO2 of 18 nitroaromatic compounds were calculated using the quantum chemical method MNDO. The quantitative structure-activity relationships (QSAR) were developed using the five quantum chemical descriptors for the acute toxicity of nitroaromatics to Scenedesmus obliquus. Through step-wise regression analysis, one best equation contained three variables was obtained:-logEC50=2.92-0.077△(△Hf)+0.08μ+0.28 EHOMO, n=18, r=0.961,S=0.173. The equation was used to estimate the toxicity of the studied compounds, and the toxic effect was discussed. |
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