有机肟类化合物定量结构与毒性效应研究

以有机肟类化合物为研制对象，利用分子前沿轨道能和分子连接性指数等参数为分子表征因子，对肟类化合物的急性生物毒性进行定量结果－活性相关预测。实验结果表明，肟类化合物对哺乳动小鼠的生物毒性的测算值与实验值之间存在高度相关性。提出了一种用量子化学参数和分子连接性指数等化合物表征参数估算有机物毒性的新方法，建立了有效的定量分子结构－毒性相关多元估测方程。

QUANTITATIVE STRUCTURE-TOXICITY RELATIONSHIP OF SOME NEW OXIMIDO COMPOUNDS

Highest occupied molecular orbital energy (Ehomo) of frontier molecular orbital (FMO), molecular connecticity (nXv) indices and partition coefficients (Kow) of organic chemicals were used to study the structure and activity of some new oximido compounds. The experiment results showed that the quantitative molecular structrue-activity relationships (QSAR) model on toxic effect was availably established (correaltion ratio is 0. 967) to predict the acute toxicity (LD50) on mouse for the oximido chemicals. Also, the contribution ranges of the molecular structure parameters to the acute toxicity (LD50) were: Ehomo> lXv>l X>Kow, and this was a new method to estimate the acute toxicity of organic oximido compounds.