• 关键词：苯砜基环烷酸酯  急性毒性  密度泛函理论  定量结构-活性相关(QSAR)

• 基金项目：国家973项目(No.2003CB415002);中国博士后科学基金会资助项目(No.2003033486);江苏省高校自然科学研究项目(04KJB150149)

• 韩香云
• 1. 南京工业大学理学院, 江苏, 南京 210009; 2. 盐城工学院化工系, 江苏, 盐城 224003

• 王遵尧
• 1. 南京大学环境学院, 江苏, 南京 210093; 2. 盐城工学院化工系, 江苏, 盐城 224003

• 杨春生
• 盐城工学院化工系, 江苏, 盐城 224003

• 俞斌
• 南京工业大学理学院, 江苏, 南京 210009

• 摘要：用密度泛函理论方法,在B3LYPLANL2DZ水平上,计算了28个苯砜基环烷酸酯类化合物的结构参数;将结构参数作为理论描述符,导出苯砜基环烷酸酯类化合物的分子结构参数(α、ε_a、q^-和μ)与对发光菌毒性(EC₅₀和LC₅₀)的定量关系方程,并用交叉验证法验证,r²分别为0.9509和0.9320,q²分别为0.9318和0.9025,其结果优于AM1、CoMFA和CoMSIA方法的计算结果.

• Abstract：Twenty eight alkyl(1-phenylsulfonyl) cycloalkane carboxylates were calculated at B3LYP/LANL2DZ level by density functional theory method. Using the four parameters of molecular structure, α, ε_a, q^- and μ, as theoretical descriptors, the quantitative structure-activity relationship of these compounds to their toxicities onto Photobacterium phosphoreum (-lgEC₅₀ and -lgLC₅₀) were achieved (r²=0.9509, 0.9320). By cross validation, the values of q² were 0.9318 and 0.9025, respectively. The result showed that the correlation obtained from the present study was superior to that from AM1, CoMFA and CoMSIA methods.

• Key words：Alkyl(1-phenylsulfonyl)cycloalkane carboxylates  acute toxicity  density functional theory method  quantitative structure-activity relationships (QSAR)

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