可预测性
生物系统
线性回归
反应速率常数
数量结构-活动关系
试验装置
动能
化学
规范(哲学)
数学
量子
均方误差
应用数学
统计
立体化学
物理
动力学
政治学
生物
量子力学
法学
作者
Yajuan Shi,Jinjin Li,Qiang Wang,Qi Jia,Fangyou Yan,Zheng‐Hong Luo,Yin‐Ning Zhou
标识
DOI:10.1016/j.ces.2021.117244
摘要
The kinetic rate constant of volatile organic compounds (VOCs) degradation represents an important parameter, which is valuable for evaluating the removal efficiency and ecological risk of pollutants. In this study, the multiple-linear-regression method using quantum chemical and norm descriptors is utilized to develop a room-temperature quantitative structure–property relationships (QSPR) model for kinetic rate constant estimation. The correlation coefficient (R2) and root-mean-square error (RMSE) are 0.8918 and 0.4086 for the training set, as well as 0.9096 and 0.3901 for the test set, respectively, which suggests the as-developed model has good stability and predictability. Applicability domain analysis demonstrates that the model is reliable and generalizable for assessing the −logkOH of VOCs covering a wide variety of molecular structures. In addition, an external prediction is made to assess the degradation rate constants of nine hydrofluoroethers, which implies the predictability of the model. It is worth noting that the quantum mechanical parameters, i.e., natural population analysis and orbital energy for atoms are introduced to norm descriptors, which expands the number/type of norm descriptors and greatly improves the accuracy of the model. Such combinational quantum chemical and norm descriptors are expected to be used for building accurate and robust models for other chemical properties prediction.
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