| 松花江水中酚类化合物生物降解性的测定及QSBR研究 |
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| 引用本文： | 杨绍贵,赵元慧,陆光华,程香菊,袁星. 松花江水中酚类化合物生物降解性的测定及QSBR研究[J]. 环境化学, 2001, 20(4): 326-332 |
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| 作者姓名： | 杨绍贵 赵元慧 陆光华 程香菊 袁星 |
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| 作者单位： | 东北师范大学环境科学系, |
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| 基金项目： | 国家自然科学基金资助项目(29877004) |
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| 摘 要： | 以松花江水中细菌为接种源,用碘量法分别测定了１８种酚类化合物的ＢＯＤ５值采用ＱＳＡＲ程序软件计算得分子量ＭＷ、分子体积ＭＶ、疏水性参数ｌｇＰ及电离常数ｐＫａ．用ＭＭＰ软件计算了四种分子连接性指数(２ｘ,４Ｘ,２ｘＶ及４ｘＶ)．对１８种及训练组中的１４种酚类化合物ＢＯＤＴ值分别与其结构参数进行了回归分析,得到如下最佳回归方程:应用所得ＱＳＢＲ模型,拟合了１８种化合物的ＢＯＤ５值,计算了残差,预测了实验组中４个化合物的ＢＯＤＴ值,并初步探讨了生物降解机理．
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| 关 键 词： | 生物降解性 回归分析 BODT 碘量法 |
| 修稿时间： | 2000-10-12 |
QUANTITATIVE RELATIONSHIPS STUDY FOR THE STRUCTURE AND DEGRADABILITY OF SUBSTITUED PHENOLS IN THE SONGHUA RIVER |
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| Yang Shaogui Zhao Yuanhui Lu Guanghua Cheng Xiangju Yuan Xing. QUANTITATIVE RELATIONSHIPS STUDY FOR THE STRUCTURE AND DEGRADABILITY OF SUBSTITUED PHENOLS IN THE SONGHUA RIVER[J]. Environmental Chemistry, 2001, 20(4): 326-332 |
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| Authors: | Yang Shaogui Zhao Yuanhui Lu Guanghua Cheng Xiangju Yuan Xing |
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| Abstract: | The microbes in the Songhua river used as inuculum, BOD5 values were determined by iodin-metry. molecule weight (MW), molecule volume (MV) and ionization constant (pKa) of 18 sub-stitued phenols were calculated by QSAR software. Meanwhile four types of molecular connectivity indices were calculated by MMP program. The quantitative structure-biodegradability relationship study was performed with BODT. Through regression analyese, the optimal equations was obtained as follows:BODT=89.725 + 8.92pKa-67.4992xv(1) n = 18,R2 = 0.858,SE = 8.41,F = 45.385,P = 0.000BODT = 89.901+9.1122pKa-68.6462xv(2) n = 14,R2 = 0.887,SE = 8.2,F = 43.035,P = 0.000The QSBR equations were used to calculate biodegradability and residuals, equation (2) was used to predict four BODT values in test group, and biodegradation mechanism was discussed. |
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| Keywords: | biodegradability repession analysis BODT iodinmetry. |
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