Prediction of Gas Chromatographic Retention Indices of Organophosphates by DFT and VSMP Method

• 作者: 刘红艳 易忠胜 李艳红 莫凌云
• 来源期刊: 结构化学
• 学科: 其他
• 年，卷（期）: 2012,（5）
• 页码范围: 704-712
• 页数: 9页
• 分类号: O
• 语种: 英文

摘要

Polychlorinated dibenzothiophenes（PCDTs） are a group of important persistent organic pollutants.In the present study,geometrical optimization and electrostatic potential calculations have been performed for all 135 PCDTs congeners at the B3LYP/6-31G＊ level of theory.By means of the VSMP（variable selection and modeling based on prediction） program,one optimal descriptor（molecular polarizability,α） was selected to develop a QSRR model for the prediction of gas chromatographic retention indices（GC-RI） of PCDTs.The estimated correlation coefficients（r2） and LOO-validated correlation coefficients（q2）,all more than 0.99,were built by multiple linear regression,which shows a good estimation ability and stability of the models.A prediction power for the external samples was validated by the model built from the training set with 17 polychlorinated dibenzothiophenes.