三嗪类化合物发光菌毒性QSAR研究

QSAR Study of the Photobacterium Phosphoreum's Toxicity for Triazines

通过量子化学计算方法得到三嗪化合物的摩尔折射率、前线轨道能量、偶极矩、原子静电荷等参数.利用上述参数以及化合物对发光菌的毒性,建立了一个Q SAR模型,并利用此模型对化合物的毒性进行了理论预测,得到了理想的结果.

Some parameters such as molar refractivity, frontier orbit energy, dipole moment, atom net charge of triazines were obtained by using the method of quantum-chemistry calculation. A primary QSAR model based on these parameters and the photobacterium phosphoreum＇s toxicity for compounds was established, the toxicity of the compounds was estimated with the model and some ideal results were goten.