3-乙氧基-6-取代苯氧基哒嗪除草活性的相关性研究

Study of Quantitative Herbicidal-activity of 3-Ethoxy-6-(substituted)phenoxypyridazines

在分子拓扑理论的基础上,构建了新的结构信息价连接性指数mχY和取代基染色指数I,并用它们研究了3 乙氧基 6 取代苯氧基哒嗪的除草活性pI50与其结构之间的定量关系,给出了相关方程,相关性良好,复相关系数分别为R1=0.9807、R2=0.9926、R3=0.9881,并预测了几个化合物的pI50值,预测值pI50(cal.)与测定值pI50(exp.)相当吻合.新方法计算方便、结果可靠.

Based on the molecular topological theory, two novel molecular structure information connectivity indices mχY and I were proposed. Quantitative relationship between structure and herbicidal activity pI50 of 3ethoxy6(substituted)phenoxypyridazines were studied. The quantity equations were derived and their correlative coefficient (R1=0.980 7, R2=0.992 6 ,R3=0.988 1) are the best grade. The obtained QSAR model was successful in fitting pI50 of 3ethoxy6(substitued)phenoxypyridazines. The prediction results of new QSAR model were in agreement with the experimental results. It has been demonstrated that the method possesses the advantage of easy computation and clear physical significance.