脂肪醇的生物毒性与结构参数的相关性研究

Correlation Between Biological Toxicity and Structural Parameters of Fatty Alcohols

应用量子化学从头算HF/3-21G方法得到了14种脂肪醇分子的优势构象,利用HF/3-21G法和分子图形学技术获得其电子结构、几何结构参数和连接性指数,并将这些参数与脂肪醇对番茄和红蜘蛛的毒性相关联.结果表明,脂肪醇对番茄的生物毒性与一阶分子连接性指数1X和羟基电荷QOH之间存在良好的二元线性相关性,而脂肪醇对红蜘蛛的生物毒性与一阶分子连接性指数1X和分子最高已占轨道能EH之间存在良好的二元线性相关性,成功地建立脂肪醇对番茄和红蜘蛛毒性的构效关系式.

14 fatty alcohol molecules were optimized using ab initio molecular orbital HF/3-21G method, then they were calculated by HF/3-21G and the technique of molecule graphics to obtain the parameters of electronic structure ,geometric structure and topological index. Results show that there was a good multivariate linear relationship between experimental value of toxicity for tomato (or spider) and topological index (^(1) X ), hydroxyl group charges( Q _(OH)) (or highest-occupied molecular orbital energies( E _(H))) of fatty alcohol molecules. Successful QSAR with correlation for fatty alcohol molecules was developed.