Nuclear Science and Techniques

《核技术》(英文版) ISSN 1001-8042 CN 31-1559/TL     2019 Impact factor 1.556

Nuclear Science and Techniques ›› 2018, Vol. 29 ›› Issue (5): 65 doi: 10.1007/s41365-018-0409-x

• NUCLEAR CHEMISTRY,RADIOCHEMISTRY,RADIOPHARMACEUTICALS AND NUCLEAR MEDICINE • Previous Articles     Next Articles

On quantitative structure-activity relationships between hydrazine derivatives and β irradiation

Ling-Yu Wang 1,2 • Yan Wang 2 • Da-Qing Cui 2 • Song-Tao Xiao 2 • Xiao-Dong Liu 1 • Ying-Gen OuYang 2 • Cong Huang 2   

  1. 1 Fundamental Science on Radioactive Geology and Exploration Technology Laboratory, East China University of Technology, Nanchang 330013, China
    2 China Institute of Atomic Energy, Beijing 102413, China
  • Contact: Xiao-Dong Liu E-mail:liuof99@163.com
PDF ShareIt Export Citation
Ling-Yu Wang, Yan Wang, Da-Qing Cui, Song-Tao Xiao, Xiao-Dong Liu, Ying-Gen OuYang, Cong Huang. On quantitative structure-activity relationships between hydrazine derivatives and β irradiation.Nuclear Science and Techniques, 2018, 29(5): 65     doi: 10.1007/s41365-018-0409-x

Abstract:

In this study, solutions of hydrazine and its derivatives were irradiated using a pulsed electron beam to determine the half-reaction time of radiolysis. 3D structures of the hydrazine derivatives were optimized, and their energies were calculated using density functional theory with the B3LYP method and 6 - 311 + (3d, 3p) basis set. For the first time, the 3D quantitative structure–activity relationship (QSAR) equation describing the relationship between the hydrazine derivative structures and rate of radiolysis has been established using SPSS software. Pearson correlation analysis revealed a close correlation between the total energies of the molecules and half-reaction times. In the QSAR equation, Y = - 7583.464 + 54.687 X1+ 94333.586 X2, Y, X1, and X2 are the half-reaction time, total energy of the molecule, and orbital transition energy, respectively. The significance levels of the regression coefficients were 0.006 and 0.031, i.e., both less than 0.05. Thus, this model fully explains the relationship between hydrazine derivatives and b radiolysis stability. The results show that the total energy of the molecule and orbital transition energy are the main factors that influence the β radiolysis stability of these hydrazine derivatives.

Key words: Hydrazine derivatives, β Irradiation, Radiolysis stability, Quantitative structure–activity relationships