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研究论文

A QSARs STUDY ON THE TOXICITY OF SUBSTITUTED BENZENET YEAST SACCHAROMYCES CEREVISIAE

摘要：定量测定了苯胺类、苯甲酸类、卤代苯类、苯腈类、硝基苯类、苯酚类等6类化合物对酵母菌的生长抑制毒性,结果表明化合物的最小产生清晰抑菌圈浓度C_miz与辛醇-水分配系数及一阶分子连接性价指数有如下关系：log(1/C_miz)=0.38logK_ow+0.33¹X^v-0.38r=0.92s=0.22n=77.在上述6类取代苯类化合物中,它们与酵母菌的反应性大小有如下顺序：卤代苯类≈苯甲酸类<苯胺类<苯腈类<苯酚类<硝基苯类化合物；用Free-Wilson法研究各基团对酵母菌毒性的贡献大小,其顺序为：-Br(0.84)>-Cl(0.54)>-CH³(0.39)>-NO₂(0.35)>-COOH(0.19)≈-OH(0.17)≈-CHO(0.17)≈-CN(0.14)>-F(-0.03)>-NH₂(-0.08).苯胺类、苯腈类、苯酚类、硝基苯类化合物对酵母菌的毒性与化合物的分子连接性指数³X^v、⁴X_c^v、³X_c^v有良好的相关性。

Abstract：The toxicities of 78 substituted benzene to years Saccharomyces Cerevisiae were studied. A QSAR equation was derived to predict the minimum inhibition zone concentration (Cmiz):log(1/C_miz)=0. 38logK_ow+0. 33¹X^v-0. 38r=0. 92s=0. 22n=77. The toxicities of the substituted groups on benzene decrease in following order based on FreeWilson analysis:-Br (0. 84)> -(0. 54)> -(0. 39)>- NO₂ (0. 35)> -COOH (0. 19)=-OH (0. 17)= -CHO (0. 17)=-CN (0. 14)>-F (-0. 03)>-NH₂ (-0. 08). The relationship between the toxicity and the molecular connectivity indices was also discussed.