Tang Z.-Q.,Xuzhou Institute of Technology |
Tang Z.-Q.,Xuzhou Technical Institute |
Feng C.-J.,Xuzhou Institute of Technology
Nanjing Li Gong Daxue Xuebao/Journal of Nanjing University of Science and Technology | Year: 2012
A better chiral connectivity index c mX t v is obtained by extending the molecular connectivity index mX t v. The new indice c mX t v can describe the chiral information of chiral molecules. The quantitative structure-retention index relationship(QSRR)between c mX t v and the thin-layer chromatogram retention index-R M of 18 chiral organic acids(8 hydroxyl acids and 10 amino acids)is investigated with the multivariate statistical regression. The optimal two-parameter QSRR model is set up by leaps-and-bounds regression analysis, and its traditional correlation coefficient R 2 and the cross-validation correlation coefficient Q 2 of leave-one-out(LOO)are 0.915 and 0.878 respectively. The results show that the model from extended topological indices has good reliability and predictive ability and is better than that of Kier's connectivity indices. From the two chiral connectivity indices c 0X p v, c 4X pc v, it can be seen that the two-dimensional structure and the chiral characteristics of the molecular are the decisive factors affecting the the retention index of the chiral organic acids. The results show that the parameter c mX t v is rational and efficient for representing the retention indexes of the chiral organic acids.
Tang Z.,Xuzhou Institute of Technology |
Tang Z.,Xuzhou Technical Institute |
Du X.,Xuzhou Institute of Technology |
Feng C.,Xuzhou Institute of Technology
Chemistry Bulletin / Huaxue Tongbao | Year: 2014
The nineteen quantum-chemical and physical chemical parameters including ELUMO, EHOMO, ΔE = ELUMO-EHOMO, QC1, QC2, QN, QN1~QN4, QO, QO, μ, Hf, Ve, E0, Cv, Sm, and so on of thirteen dinotefuran derivates were calculated by MOPAC-AM1 method in Chem3D Ultra 7.0 software. The QSAR model between the insecticidal activity of dinotefuran derivates to Planthoppers and the above nineteen descriptors was established by leaps-and-bounds regression. The parameters of ELUMO, QC2 and QN1 had important contributions to the insecticidal effects of fluorinated phenols. There was a remarkable negative correlation between the insecticidal activity of dinotefuran derivates to Planthoppers for ELUMO and QN1, respectively, and a significant positive correlation between the insecticidal activity of dinotefuran derivates to Planthoppers for QC2. The optimal model of three variables had good predicting ability (R2 =0.928, Rcv 2 =0.805, Rcv-2 2 =0.797) and stability (Radj 2=0.904, F = 38.487 and VIF, t, AIC, FIT) for all investigated compounds. The insecticidal activity parameters of four new compounds were predicted using QSAR models, all of them were disclosed to have better insecticidal activity (the insecticidal activity is over 100% when concentration is 500 mg · dm-3). The model can provide theoretical reference for the design of new neonicotinoid compounds.