| 3,4-二氯苯胺与取代芳烃联合毒性的定量构效关系研究 |
| 摘要点击 1682 全文点击 1272 投稿时间：2008-11-03 修订日期：2008-12-22 |
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| 中文关键词 3,4-二氯苯胺 混合细菌 定量构效关系 联合毒性 |
| 英文关键词 3,4-dichloroaniline mixed bacteria quantitative structure-activity relationship (QSAR) joint toxicity |
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| 中文摘要 |
| 采用细菌生长抑制实验测定了取代芳烃及其混合物对长江水中混合细菌的急性毒性，得到17 种单一化合物的半数抑制浓度（IC50）及22组混合物的半数抑制浓度（IC50mix）.采用毒性单位法和混合毒性指数法对联合毒性效应进行了定性评价，3,4-二氯苯胺与胺类化合物的联合效应以简单相加或部分相加作用为主，而3,4-二氯苯胺与酚类化合物的联合效应则多表现为协同作用.以化合物的辛醇/水分配系数（lgP）和分子最低空轨道能（ELUMO）为结构描述符，分别建立了单一毒性和联合毒性的定量构效关系（QSAR）模型.所得模型对极性麻醉型化合物和反应性化合物的毒性都具有较强的预测能力，不仅能预测3,4-二氯苯胺与取代芳烃不同配比的二元混合物的联合毒性，也能预测三元和四元混合物的联合毒性. |
| 英文摘要 |
| Acute toxicity of substituted aromatic hydrocarbons and their mixtures to river bacteria was determined by the bacterial growth inhibition test. The median inhibition concentration IC50 values for 17 single compounds and IC50mix values for 22 mixtures were obtained. The joint toxic effects of mixtures were estimated by using toxic unit and mixture toxicity index method, the mixtures of 3,4-dichloroaniline and anilines mainly exhibited simple addition or partial addition effects, whereas the mixtures of 3,4-dichloroaniline and phenols showed synergism effects. The quantitative structure-activity relationship (QSAR) models for single chemical toxicity and joint toxicity were developed by using the lgarithm of n-octanol/water partition coefficient and the energy of the lowest unoccupied molecular orbital as structural descriptors. The QSAR models contain polar narcotics and reactive compounds, and can be used successfully to predict joint toxicity of a mixture containing 3,4-dichloroaniline, whether binary mixtures in variant toxic ratios or multiple mixtures of three or four chemicals are used as predictors. |
