氯及溴代苯化合物生物富集因子预测

摘要：

将有机化合物分子中的非氢原子分为四类,将不同非氢原子自身及非氢原子之间的关系参数化作为结构描述符,对部分氯苯及溴苯化合物分子结构进行了参数化表达.采用偏最小二乘回归(PLS)方法构建了化合物结构与其在鱼体内的富集因子(lgBCF)之间的关系模型,模型的建模相关系数(R^2)为0.943,留一法交互检验的相关系数(Q^2)为0.871.结果表明结构描述符能较好地表征化合物分子结构特征,所建模型稳定性好、预测能力强.

The organic molecule non-hydrogen atoms were grouped into four categories,the different non-hydrogen atoms and the relationship between them were used as structural descriptors to parameterize the molecular structure of some chlorobenzene and bromobenzene compounds. The partial least squares regression（ PLS） method was used to construct a model of relationship between the structures and bioconcentration factors（ lgB（CF）） of the compounds. The correlation coefficient（ R^2） was 0. 943, ＂ leave one out＂ cross validation correlation coefficient（ Q^2） was 0. 871,respectively. The results showed that the structural descriptors could characterize the molecular structures of the compounds well,the stability of the model was good,and the predictive power was strong.

作者：

饶凡 黄茜 廖立敏

机构地区：

内江师范学院化学化工学院

出处：

《betway官方app 学报：自然科学版》 CAS 北大核心 2017年第1期27-30,共4页

基金：

四川省教育厅青年基金项目(13ZB0003) 四川省科技厅应用基础项目(2015JY0077)

关键词：

氯苯 溴苯 富集因子(lgBCF) 结构与性质的关系(QSPR)

chlorobenzene bromobenzene bioconcentration factors（lgBCF） structure and property relationship（QSPR）

分类号：

O625.2 [理学—有机化学]

氯及溴代苯化合物生物富集因子预测.pdf