| 均三嗪类除草剂的QSAR研究 |
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| 引用本文： | 丁峰,宋文华,胡卫萱,岳俊杰,解玉红.均三嗪类除草剂的QSAR研究[J].天津理工大学学报,2005,21(6):40-43. |
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| 作者姓名： | 丁峰 宋文华 胡卫萱 岳俊杰 解玉红 |
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| 作者单位： | 1. 天津理工大学,环境科学与安全工程学院,天津,300191;上海交通大学,环境科学与工程学院,上海,200240
2. 天津理工大学,环境科学与安全工程学院,天津,300191 |
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| 基金项目： | 天津理工学院科技发展基金研究项目基金资助（LG03021）. |
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| 摘 要： | 本文计算了结构类似的21个三嗪类除草剂化合物的生成热、最高占据、最低空轨道轨道能量、偶极矩、静电势、极化度以及5个具有代表性N原子所带的电荷这些量子化学参数，结合分配系数、表面积等物理参数，进行了定量结构一活性关系（QSAR）研究，建立了相应的QSAR方程，R^2=0．863，F=1．576．利用该方程对西玛津的毒性活性进行了预测验证．预测值与理论值很接近，误差在允许的范围之内．证实了该QSAR方程可靠．
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| 关 键 词： | 均三嗪 除草剂 毒性 QSAR |
| 文章编号： | 1673-095X（2005）06-0040-04 |
| 收稿时间： | 2005-01-04 |
| 修稿时间： | 2005年1月4日 |
QSAR study of 1,3,5-triazine herbicide |
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| DING Feng,SONG Wen-hua,HU Wei-xuan,YUE Jun-jie,XIE Yu-hong.QSAR study of 1,3,5-triazine herbicide[J].Journal of Tianjin University of Technology,2005,21(6):40-43. |
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| Authors: | DING Feng SONG Wen-hua HU Wei-xuan YUE Jun-jie XIE Yu-hong |
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| Institution: | 1. School of Environmental Science and Safty Engineering, Tianjin University of Technology, Tianjin 300191, China; 2. School of Environmental Science and Engineering, Shanghai Jiaotong University, Shanghai 200240, China |
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| Abstract: | Some quantum-chenmical parameters such as heat of formation(H.F.),Ehomo,Elumo,dipole moment,electrostatic potential,polarizability,net charges of five N atoms having representation were calculated.We have studied quantitative structure activity relationship between former quantum-chemistry parameters and some physical parameters such as partiton cofficient(O/W),surface area and so on.Accordingly QSAR equation was established,R~2=0.863,F=1.576.Toxicity of simazine was forecasted by former equation.The toxicity value calculated was adjacent to the value observed.The error was in the range of permission.It proved that the QSAR equation was credible. |
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| Keywords: | 1 3 5-triazine herbicide toxicity QSAR |
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