应用拓扑指数预测直链烷基苯磺酸盐(LAS)的生物降解性  

PREDICTION OF THE BIODEGRADABILITY OF LINEAR ALKYLBENZENE SULFONATE(LAS)USING TOPOLOGICAL INDEX

作　　者：于涛[1] 刘先军[1] 丁伟[1] 刘娜[1] 方伟[1] 

机构地区：[1]大庆石油学院化学化工学院,黑龙江大庆163318

出　　处：《石油学报（石油加工）》2005年第1期26-30,共5页Acta Petrolei Sinica(Petroleum Processing Section)

摘　　要：用拓扑方法研究了直链烷基苯磺酸盐(LAS)的生物降解性与分子结构的关系.根据分子结构的特点,用距离矩阵表征分子中原子基团的连接性.据此提出一个结构基础明确的定量关系式,可预测分子的生物降解性,以及表征LAS的结构-性质关系.对C10～C13LAS的计算结果表明,计算值与文献报道值较为一致.应用这一定量关系式,能够合理表征LAS的结构性能关系,且有助于揭示化合物结构与性能之间的关系.An approach based on the molecular topology was used to study the relationship between biodegradability of linear alkylbenzene sulfonate (LAS) and its molecular structure. Based on the characteristics of molecular structure, the distance matrix was used to characterize the connectivity of the groups in the molecules and a quantitative formula was developed which can be used to predict the biodegradability and to characterize the structure-property relationship of LAS. Results calculated on C10-C13 LAS molecules showed that the predicted biodegradation values are in good agreement with the biodegradation values reported in the literature. The developed quantitative formula can be applied to predict the biodegradation values of LAS and to help disclose structure-property relationship of chemical compounds.

关 键 词：直链烷基苯磺酸盐 拓扑指数 定量结构与生物降解性的关系 生物降解性预测 

分 类 号：TQ423.11[化学工程]