拓扑指数法研究直链烷基芳基磺酸盐的构效关系

Study of structure-property relationship of linear alkyl aryl sulfonate by topological indices

利用拓扑指数法研究了直链烷基芳基磺酸盐的分子结构与等效烷烃碳数和生物降解性的关系。根据分子结构的特点，用距离矩阵表征分子中原子的连接性，据此建立相应的定量结构性能关系式。计算了25个直链烷基芳基磺酸盐的等效烷烃碳数和19个直链烷基芳基磺酸盐的生物降解性，计算结果表明，计算值与文献值的相关系数分别为0．9972和0．9850，其相对误差范围分别为-14．38～0．46及-0．06～0．08。

An approach based on the molecular topology was used to study the relationship between molecular structure and the equivalent alkane carbon number （ EACN ） of linear alkyl aryl sulfonate （LAAS） as well as relationship between molecular structure and biodegradability（BD） of LAAS. Based on the characteristics of its molecular structure, the distance matrix was used to characterize the connectivity of the groups in the molecules and quantitative formulae were developed which can be used to predict the equivalent alkane carbon number and biodegradability values and to characterize the structure - property relationship of LAAS. 25 samples of LAAS were calculated for EACN and 19 samples of LAAS were calculated for BD. The calculation results showed that the predicted values are in good agreement with values proclaimed in literatures. Correlation coefficients of the formula for EACN and for BD are O. 997 2 and 0.985 0 respectively, and the relative error of the calculated values as compared with the corresponding values in published literatures are in the range of - 14.39 - 0.46 and -0.06 - 0.08 respectively.