| 磺酰脲类除草剂定量结构-生物降解性关系(QSBR)研究 |
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| 引用本文： | 宋文华,丁峰,胡卫萱,李军红,冯炘. 磺酰脲类除草剂定量结构-生物降解性关系(QSBR)研究[J]. 计算机与应用化学, 2005, 22(2): 121-124 |
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| 作者姓名： | 宋文华 丁峰 胡卫萱 李军红 冯炘 |
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| 作者单位： | 天津理工大学环境科学与安全工程学院,天津,300191;深圳市环境科学研究所,深圳,518001 |
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| 基金项目： | 天津理工大学科技发展基金(LG03021) |
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| 摘 要： | 选取了分子量、熔点、蒸气压、溶解度、LogKOW pKa,MCI,ELUMO和几个代表性原子所带的电荷等具有代表性的参数，结合化合物好氧生物降解作用的半衰期(HL)，通过多元线性回归方法对磺酰脲类除草剂的生物降解性进行了定量结构一生物降解性(QSBR)研究，建立了相应的QSBR模型，R^2=0．941。并利用该模型对氯磺隆进行预测，结果表明，该模型对氯磺隆的好氧生物降解性具有良好的预测能力。
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| 关 键 词： | 磺酰脲 除草剂 QSBR |
| 文章编号： | 1001-4160(2005)02-121-124 |
QSBR study of sulfonylurea herbicide |
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| SONG Wenhua,DING Feng,HU WeiXuan,Li Junhong,FENG Xin. QSBR study of sulfonylurea herbicide[J]. Computers and Applied Chemistry, 2005, 22(2): 121-124 |
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| Authors: | SONG Wenhua DING Feng HU WeiXuan Li Junhong FENG Xin |
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| Affiliation: | SONG WenHua~1,DING Feng~1,HU WeiXuan~1,LI JunHong~2 and FENG Xin~1 |
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| Abstract: | Some representational parameters such as formula mass, melting point, vapor stress, solubility, LogK_(ow), pKa, MCI, E_(HOMO), E_(LUMO) and charge of the representative atoms were choiced. QSBR (quantitative structure-biodegradation relationship) is used to study theaerobic biodegradation of sulfonylurea herbicide between former parameters and half life(HL) makinguse of multivariate linear gression. The corresponding QSBR model were established, R~2 =0.941. Simultaneously the aerobic biodegradation of Chlorsulfuron was forecasted. Predictive result showed the model have good predictive ability for the aerobic biodegradation of Chlorsulfuron. |
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| Keywords: | sulfonylurea herbicide QSBR |
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