芳香族化合物与硝基自由基速率常数的HQSAR研究

A HQSAR Study on the Reaction Rate Constants of Nitrate Radicals with Aromatic Compounds

研究了硝基自由基与芳香族化合物的反应速率常数(pk(NO_(3)))的全息定量构效关系(HQSAR)模型。为了构建最优的HQSAR模型,将片段区分和片段大小的参数设置为A/B/C/CH/DA和1~4。通过采用外部测试集验证和留一交叉验证,来评估所开发模型的预测能力。两次验证表明,所开发的模型对于研究芳香族化合物与pk(NO_(3))之间的定量关系是可行的。

The hologram quantitative structure-activity relationship(HQSAR)model of the reaction rate constants between nitrate radicals and aromatic compounds,pk(NO_(3))was studied.In order to build the optimal HQSAR model,the parameters of fragment distinction and fragment size were set to“A/B/C/CH/DA”and“1-4”.The prediction ability of the developed model was assessed by employing external test set validation and leave-one-out cross-validation.The result of the two validations reveals that the developed model is practicable for describing the quantitative relationship between aromatic compounds and pk(NO_(3)).