18种硝基苯对大型蚤的毒性与结构相关性研究

The Toxicity of Nitroaromatics to Daphnia magna and the QSAR study

建立预测硝基芳烃化合物毒性为数据的预测方程。方法：以大型蚤为实验材料，求取１８种硝基化合物的急性毒性数据４８ｈ－ＩＣ５０，化观察了中毒症状。应用五种理化参数－ＥＨＯＭＯ，ＥＬＵＭＯ，ｌｏｇ Ｐ，ＶＸ和ＯＮＯ２对所得的毒性数据进行定量构效关系（ＱＳＡＲ）研究，得到预测方程。结果：得到硝基芳烃对大型蚤的ＱＳＡＲ表达式：－ｌｏｇＩＣ５０＝０．２１＋０．６６４（－ＥＨＯＭＯ）＋０．。０３０２ＶＸ

Objective To find out an equation for estimating the tokicity of nitroaromatic compounds. Methods:The 48h - IC50 of 18 nitroaromatic compounds to Daphnia magna were measured and the toxic symptoms of symptoms of Daphnia magna observed. The quantitative structure-activity relationship (QSAR) studies were preformed on the toxictit values by means of five phpsicochemical parameters - EHOMO、EluMO、log P、Vxand QNo2 Result : QSAR equation was obtained: - logIC50 = 0.21 + 0.664(-EHOMO) + 0.0302VX n = 18 r = 0.8221 P < 0.001 The equation was then used to estimate the toxicities of 18 kinds of nitroaromatic compounds The result showed that the artual value and predicted value fit well and the difference was small. Conclusion : The equation can be used to estimate the toxicities of nitroaromatic compounds.