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| DOI： |
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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 |
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