| 摘要: |
| 对有机化学品的定量结构-生物降解性相关（QSBR）研究可节约试验量，并快速对环境行为未知的化学品进行生态风险评估，实现有毒有害化学品污染管理的“预先防范原则”。通过生物降解试验测定黄河细菌对17种取代酚的一级降解动力学常数K，并分别采用量子化学法和基团贡献法利用SPSS19.0软件进行了QSBR研究。结果表明，所得模型相关系数平方的校正值Radj2分别为0.853和0.848。模型显示，Mw和ELUMO可以很好地描述黄河细菌对取代酚的生物降解性，位阻效应是影响黄河包头段细菌对酚类生物降解的主要因素，化合物分子对电子的亲和能力对其生物降解性也有一定影响；不同官能团对取代酚的生物降解性抑制作用不同，其强弱顺序为：[Cl]＞[NO2]＞[C2H5]＞[OCH3]＞[CH3]＞[OH]。 |
| 关键词: 取代酚； 量子化学法； 基团贡献法； 生物降解性； QSBR |
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| Biodegradability of Substituted Benzenes in Baotou Section of the Yellow River |
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FAN Jian, SHANG Shaopeng
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School of energy and environment, Inner Mongolia University of Science and Technology, Baotou 014010, China
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| Abstract: |
| Quantitative structure-biodegradability relationships (QSBR) models of organic chemicals was built to reduce the amount of experiments and conduct ecological risk assessment on chemicals, whose environmental behaviors were unknown, and achieve the precautionary principle that was widely observed in the pollution management of toxic and harmful chemicals. The biodegradation experiments were conducted to determine the first-order reaction rate constant (K) of seventeen substituted benzenes on bacteria from the Yellow River. Furthermore, quantitative structure-biodegradability relationships were studied using quantum chemical method and group contribution method by SPSS19.0 software. Results showed that the correction value (Radj2 ) of the squared correlation coefficient of the models were 0.853 and 0.848 respectively. The biodegradability of bacteria on substituted benzenes could be described well by values of Mw and ELUMO, and the steric effect was the main factor that affected the biodegradation of bacteria on phenols in Baotou section of the Yellow River. Affinity ability between compound molecules and electronics had certain effect on the biodegradability. The inhibition effect of different functional groups was different on biodegradability of substituted benzenes and decreased in the following order: [Cl]＞[NO2]＞[C2H5]＞[OCH3]＞[CH3]＞[OH]. |
| Key words: substituted benzenes; quantum chemical method; group contribution method; biodegradability; QSBR |
