聚丙烯酸酯玻璃化转移温度QSPR的研究

QSPR study on the polyacrylic acid ester glass transition temperature

对聚丙烯酸酯的定量构性关系(QSPR)研究具有重要意义.采用分子电性作用失量(MEIV)表征聚丙烯酸酯的分子结构,运用多元线性回归(MLR)建立定量结构玻璃化转移温度相关(QSPR)模型,同时采用逐步回归结合统计检测筛选模型变量,建立了22个聚丙烯酸酯玻璃化转移温度(T_g)与其结构间的多元线性回归方程.另外采用内部及外部双重验证的办法深入分析和检验模型的稳定性.建模的复相关系数(R_(cum))、留一法(LOO)交互校验复相关系数(R_(CV))和外部样本校验复相关系数(Q_(cxt))分别为0.982、0.971和0.922.表明用MEIV对聚丙烯酸酯分子结构信息表达较好,所建QSPR模型的稳定性和预测能力良好.

Study on quantitative structure-property relationship （QSPR） of polyacrylic acid ester would be important in researching for polymeric compounds. The molecular electronegativity-interaction vector （MEIV） was used to describe the chemical structures of 22 polyacrylic acid esters. To study the molecular structure in forecasting of the glass transition temperature （Tg） of polyacrylic acid esters, various multiple linear regression models were created with variable screening by the stepwise multiple regression technique and statistics. Then the models examined by both internal and external validation on their stability. The correlation coefficients of the built models, leave-one-out （LOO） cross-validation and predicted values versus experimental ones of external samples are 0.982, 0.971 and 0.922. Satisfactory results showed that information related to activity of polyacrylic acid esters could preferably be expressed by MEIV.