研究论文
赵元慧,杨绍贵.松花江中取代苯酚和苯胺类的生物降解性及QSBR研究[J].环境科学学报,2002,22(1):45-50
松花江中取代苯酚和苯胺类的生物降解性及QSBR研究
- Quantitative relationships between the structure and biodegradability of substituted benzenes in the Songhua River
- 基金项目：国家自然科学基金资助项目(29877004)
- 作者
- 单位
- 赵元慧
- 东北师范大学环境科学系, 长春 130024
- 杨绍贵
- 东北师范大学环境科学系, 长春 130024
- 摘要：以松花江水细菌为接种源,用碘量法分别测定了28种苯酚及苯胺类化合物的BOD5值.采用QSBR程序软件计算分子量MW、分子体积MV、及电离常数pKa,用ClogP程序计算了疏水性参数logP.对28种取代苯的BODT值与其物化参数间进行了回归分析,得到如下最佳回归方程:BODT=87.55+715.958pKa-0.73MW,n=2.8,R2=0.874,SE=10.33,F=86.85,P=0.应用所得QSBR模型,预测了28种化合物的BODT值,计算了残差,并初步探讨了生物降解机.
- Abstract：The microbes in the Songhua River were used as inoculum and BOD5 value was determined by the iodinmetry. Molecule weight(Mw), molecule volume(MV) and ionization constant(pKa) of 28 substituted phenols and aniline were calculated by QSAR software. Meanwhile log P was calculated by Clog P-program. The quantitative structure biodegradability relationship was performed with BODT. Through regression analyses, the optimal equation was obtained as follows:BODT=87.5571+5.958 pKa-0.73 MW, n=28, R2=0.874, SE=10.33, F=86.85, P=0. The QSBR equation was used to calculate biodegradability and residuals, and biodegradation mechanism was discussed.
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