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MCI法是由Kier和Hall等人根据拓扑理论,在Randic分支指数基础上发展起来的一种新的拓扑方法.由于该法完全以分子结构为基础,并且具有计算简便、准确等优点,MCI法已被广泛地应用于有机物理化参数(如Kow,S),环境参数(如Koc,BCF)以及生物毒性的预测中.但是,当所研究化合物的种类比较复杂,不仅包括疏水性物质还包括有亲水性物质时,仅用简单的连接性指数往往不能得到满意的结果.非色散力因子(△X~v)是由简单分子连接性指数演化而来的.Bahnick等成功地应用△X~v对大量不同种类有机物的K_(oc)值进行了预测,张育红等也应用非色散力因子对部分取代芳烃对绿藻的毒性进行了成功的预测.本文对大量不同种类的有机物水溶解度采用MCI方法进行预测,发现简单分子连接性指数与非色散力因子同时使用能够有效地预测水溶解度.
MCI method is a new topological method based on Randic bifurcation index developed by Kier and Hall et al. Based on topological theory, this method is based on molecular structure completely and has the advantages of simple and accurate calculation, MCI method Has been widely used in the prediction of organic physical parameters (such as Kow, S), environmental parameters (such as Koc, BCF) and biological toxicity.However, when the types of compounds studied are complex, including not only hydrophobic substances but also pro-life Aqueous materials, it is often impossible to obtain satisfactory results with simple connectivity indexs.The non-dispersive factor (△ X ~ v) is evolved from the simple molecular connectivity index.Bahnick et al successfully applied △ X ~ v Koc (oc) value of a large number of different kinds of organic matter was predicted, and Zhang Yuhong et al. Also used the non-dispersive factor to predict the toxicity of partially substituted aromatics to green algae successfully.In this paper, the MCI method was used to determine the water solubility of a large number of different kinds of organic compounds It is found that the simple molecular connectivity index and the non-dispersive factor can effectively predict the water solubility.