| 部分取代苯定量结构-生物降解相关性(QSBR)研究 |
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| 引用本文： | 杨绍贵,赵元慧,程香菊,陆光华,雷彩虹,孟庆俊. 部分取代苯定量结构-生物降解相关性(QSBR)研究[J]. 东北师大学报(自然科学版), 2000, 32(4): 41-45 |
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| 作者姓名： | 杨绍贵 赵元慧 程香菊 陆光华 雷彩虹 孟庆俊 |
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| 作者单位： | 东北师范大学环境科学系,吉林,长春,130024 |
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| 基金项目： | 国家自然科学基金资助项目!( 2 98770 0 4 ) |
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| 摘 要： | 采用Ｃｈｅｍｓ３Ｄ中量子化学ＭＯＰＡＣ－ＡＭ１法计算了７种间苯胺类和８地苯酚的分子量高占有轨道能ＥＨＯＭＯ、分子最低空轨道能ＥＬＵＭＯ。用ＱＳＡＲ程序软件包查得分子体积Ｖｍ。结合分子连接性指数（＾３Ｘ，＾３Ｘ＾ｖ）对生物降解二级速率常数对数ｌｇＫｂ进行定量结构－生物降解相关性（ＱＳＢＲ）分析，通过回归分析，得到如下两个回归方程：ｌｇＫｂ＝－０．８３２－０．１１８Ｖｍ＋１．７４８＾３Ｘ＾ｖ，ｎ＝１５，Ｒ＾２＝０．８３２，ＳＥ＝０．５７７，Ｆ＝２９．７，ｐ＝０．０００。（１）ｌｇＫｂ＝０．１２４Ｖｍ＋１．７４９＾３Ｘ＾ｖ，ｎ＝１５，Ｒ＾２＝０．９９８，ＳＥ＝０．５５９１，Ｆ＝４１４８．９９，ｐ＝０．０００．（２）
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| 关 键 词： | 生物降解性 QSBR模型 定量结构 取代苯 环境污染 |
| 文章编号： | 1000-1832(2000)04-0041-05 |
| 修稿时间： | 2000-06-14 |
Quantiative relationships study for the structure and degradability of substituent benzenes |
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| YANG Shao-gui,ZHAO Yuan-hui,CHENG Xiang-ju,LU Guang-hua,LEI Cai-hong,MENG Qing-jun. Quantiative relationships study for the structure and degradability of substituent benzenes[J]. Journal of Northeast Normal University (Natural Science Edition), 2000, 32(4): 41-45 |
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| Authors: | YANG Shao-gui ZHAO Yuan-hui CHENG Xiang-ju LU Guang-hua LEI Cai-hong MENG Qing-jun |
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| Affiliation: | YANG Shao-gui ,ZHAO Yuan-hui,CHENG Xiang-ju ,LU Guang-hua ,LEI Cai-hong ,MENG Qing-jun (Department of Environmental Science, Northeast Normal University, Changchun 130024,China) |
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| Abstract: | Energy of the highest occupied molecular orbital ( E HOMO ) and energy of the lowest unoccupied molecular orbital ( E LUMO ) of 6 m-anilines and 7 p-phenols were calculated by quantum chemical method MOPAC 6.0-AM1 in Chems 3D software. Molecular volume ( V m) was calculated by QSAR software. Meanwhile 2 molecular connectivity indices ( 3X, 3X V) were calculated by definition. The quantitative structure-biodegradability relationship studies were performed with logarithm of biotransformation second-order rate constant lg K b. Through multiple regression, 2 equations were obtained as follows: lg K b=-0.832-0.118 V m+1.748 3 X V, n=15,R 2=0.832,SE=0.577,F=29.7,p=0.000 (1) lg K b=0.124 V m+1.749 3X V, n=15,R 2=0.998,SE=0.559 1,F=4 148.99,p=0.000 (2) The QSBR equations were used to calculate biodegradability and residuals, and biodegradation mechanism was discussed. |
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| Keywords: | quantum-chemical parameter biodegradability regression QSBR mode |
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