QSPR Study of the Absorption Maxima of Azobenzene Dyes

Bulletin of the Korean chemical society

Li Liu¹  Luoxin Wang¹  Lei Wang¹  Zikui Bai¹  Jie Xu¹ 

关键词: Azobenzene dyes;    Absorption maxima;    QSPR;    Molecular descriptors;    Multiple linear regression;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

A quantitative structure-property relationship (QSPR) study was performed for the prediction of the absorption maxima of azobenzene dyes. The entire set of 191 azobenzenes was divided into a training set of 150 azobenzenes and a test set of 41 azobenzenes according to Kennard and Stones algorithm. A seven-descriptor model, with squared correlation coefficient (R2) of 0.8755 and standard error of estimation (s) of 14.476, was developed by applying stepwise multiple linear regression (MLR) analysis on the training set. The reliability of the proposed model was further illustrated using various evaluation techniques: leave-many-out crossvalidation procedure, randomization tests, and validation through the test set.

【 授权许可】

Unknown