复杂混合物毒性预测中定量构效关系的发展
Development of quantitative structure activity relationships in toxicity prediction of complex mixtures.
作者信息
Yu H X, Lin Z F, Feng J F, Xu T L, Wang L S
机构信息
State Key Laboratory of Pollution Control and Resources Reuse, School of the Environment, Nanjing University, Nanjing 210093, China.
出版信息
Acta Pharmacol Sin. 2001 Jan;22(1):45-9.
AIM
To predict the toxicity of mixtures of halogenated benzenes (narcotics).
METHODS
Acute toxicity test of single chemicals and mixtures was performed using Photobacterium phosphoreum. Partition coefficients of mixtures were calculated by a special equation. Quantitative structure-activity relationship (QSAR) studies were carried out based on results of toxicity tests, n-octanol/water partition coefficient (Kow), and partition coefficient of mixtures (Kmix).
RESULTS
- There was a good relationship between toxicity and lgKow for single compounds. 2) QSAR analysis showed a perfect correlation between the calculated Kmix and the mixture toxicity for binary mixtures. 3) Using the QSAR model of binary mixtures, the toxicity of other related mixtures containing different composition and fraction was predicted very well.
CONCLUSION
The toxicity of halogenated benzene mixtures (narcotics) was predicted by QSAR. This kind of study is helpful for assessing the toxicity of narcotic mixtures.
目的
预测卤代苯（麻醉剂）混合物的毒性。
方法
使用费氏弧菌对单一化学品和混合物进行急性毒性试验。通过一个特殊方程计算混合物的分配系数。基于毒性试验结果、正辛醇/水分配系数（Kow）和混合物分配系数（Kmix）开展定量构效关系（QSAR）研究。
结果
1）单一化合物的毒性与lgKow之间存在良好关系。2）QSAR分析表明，二元混合物的计算Kmix与混合物毒性之间存在完美相关性。3）使用二元混合物的QSAR模型，能够很好地预测其他不同组成和比例的相关混合物的毒性。
结论
通过QSAR预测了卤代苯混合物（麻醉剂）的毒性。这类研究有助于评估麻醉剂混合物的毒性。
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