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2D-and 3D-QSBR Study on the Relationship between the Structure and Biodegradation Property of Sulfonylurea Herbicides

2D-and 3D-QSBR Study on the Relationship between the Structure and Biodegradation Property of Sulfonylurea Herbicides
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摘要 Using DFT method, 10 sulfonylurea herbicides were computed at the B3LYP/6- 31G＊ level. Based on linear solvation energy theory, the corresponding linear solvation energy relationship （LSER） equation （R2 -- 0.759） to the half-life time （T1/2） of biodegradation was obtained with the structural and thermodynamic parameters as theoretical descriptors. Furthermore, CoMSIA method was also applied to establish 3D models which reveal the fields influencing these properties. The relationship between the properties and the structure was obtained. And the related coefficient of the model is 0.952. Results showed the electronic property is important to affect the biodegradation of these compounds by analysis of the 2D and 3D models. Using DFT method, 10 sulfonylurea herbicides were computed at the B3LYP/6- 31G＊ level. Based on linear solvation energy theory, the corresponding linear solvation energy relationship （LSER） equation （R2 -- 0.759） to the half-life time （T1/2） of biodegradation was obtained with the structural and thermodynamic parameters as theoretical descriptors. Furthermore, CoMSIA method was also applied to establish 3D models which reveal the fields influencing these properties. The relationship between the properties and the structure was obtained. And the related coefficient of the model is 0.952. Results showed the electronic property is important to affect the biodegradation of these compounds by analysis of the 2D and 3D models.
作者 韩香云 石佳奇 郑清 张玉国 张磊
机构地区 School of Environmental Science and Engineering
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2012年第12期1693-1700,共8页 结构化学（英文）
关键词 sulfonylurea herbicide BIODEGRADATION DFT method COMSIA sulfonylurea herbicide, biodegradation, DFT method, CoMSIA
分类号 TQ457.1 [化学工程—农药化工]
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  • 1Jiang, M.; Niu, S. Q. Chinese J. Appl Ecolo. 2003, 14, 1003-1006.
  • 2Boyd, A.; Shelton, D. R. App. Environ. Microbiol 1984, 47, 272-277.
  • 3Takeuchi, R.; Suwa, Y; Yarnagishi, T.; Yonezawa, Y. Chemosphere 2000, 41, 1457-1462.
  • 4Zhai, Z. C.; Liu, H. X.; Wang, Z. Y.; Zhao, L. F. Chinese J. Struct. Chem. 2009, 28, 143-150.
  • 5Wei, X. Y.; Gao, S. M.; Liu, H.; Wang, Z. Y.; Wang, H.; Wang, L. S. Chinese.J. Struet. Chem. 2009, 28, 397-404.
  • 6Xie, Y. J.; Zhao, H. M.; Wang, Z. Y.; Zhang, Y. R. ChineseJ. Struct. Chem. 2007, 26, 1409-1418.
  • 7Dai, Y.; Jiang, J. L.; Wang, Z. Y.; Xue, Q. Chinese J. Struct. Chem. 2007, 26, 1449-1454.
  • 8Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G; Montgomery, Ir. J. A.; Stratmaan, R E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, E Y.; Cui, Q.; Morokuma, K.; Malick, D. K; Rabuck, A. D.; Raghavachari, IC; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G; Stefanov, B. B.; Lin, G; Liashcnko, A.; Piskorz, P.; Komaromi, I.; Gamperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andrcs, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 03, Revision A.I, Gaussian, Inc.: Pittsburgh 2003.
  • 9Bahadur, N. P.; Shiu, W. Y.; Boocock, D. G. B.; Mackay, D. J. Chem. Eng. Data 1997, 42, 685-688.
  • 10Shiu, W. Y.; Wania, F.; Hung, H.; Mackay, D. J. Chem. Eng. Data 1997, 42, 293-297.

共引文献5

Chinese Journal of Structural Chemistry
2012年 第12期

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