脂肪醇对番茄和红蜘蛛毒性的QSAR研究  

QSAR study of fatty alcohol toxicity to the tomato and spider

作　　者：彭艳芬[1] 刘天宝[1] 严永新[1] 

机构地区：[1]池州学院化学与食品科学系,安徽池州247000

出　　处：《计算机与应用化学》2009年第1期114-116,共3页Computers and Applied Chemistry

基　　金：安徽省教育厅自然科学基金资助项目(2006KJ156B).

摘　　要：应用量子化学HF/6-31G^(**)从头算法得14种脂肪醇分子的优势构象,加上分子图形学技术,获得相应优化构象的电子结构参数和几何结构参数,并将这些参数与脂肪醇对番茄及红蜘蛛的毒性参数相关联。结果表明:脂肪醇对番茄的生物毒性与分子连接性拓扑指数(~1X^v)、最负原子的静电荷(Q^-)和分子极化率(α)相关性较好,而脂肪醇对红蜘蛛的生物毒性与分子连接性拓扑指数(~1X^v)和分子最高占用轨道能(E_H)相关性较好,建立脂肪醇对番茄和红蜘蛛毒性的构效关系式成功,找出影响生物毒性的主要结构因素。The structures of 14 fatty alcohol molecules were optimized at HF/6-31G^＊＊ levels, and their parameters of geometric structure and electronic structure were calculated combining with the technique of molecule graphics. Results showed that there was a good multivariate linear relationship between experimental value of toxicity for red spider and the topological index （ ^1 X^v ）, the lowest minus charge （Q） and the polarizability of molecular （a） （ or highest-occupied molecular orbital energies （EH） ）. Successful QSAR with correlation for fatty alcohol molecules was developed. Then, principle structural factors that affected the pC were discussed.

关 键 词：脂肪醇 番茄 红蜘蛛 从头算 QSAR 

分 类 号：O641[理学—物理化学] TQ015.9[理学—化学]