苯磺酰基环烷烃甲酸酯结构对发光菌的毒性影响

测定了一批具有大小不同碳环的的苯磺酰基环烷烃甲酸酯对发光菌的毒性数据，值得注意的是碳环大小的改变会影响化合物的毒性，碳环对毒性的影响按三元环〉四元环〉五元环〉六元环的顺序减小。     

Biotransformation of nonylphenol ethoxylates during sewage treatment under anaerobic and aerobic conditions

Biotransformation of nonylphenol ethoxylates (NPEOs) during continuous anaerobic sewage treatment was compared with the aerobic treatment of sewage spiked with 23 μmol/L technical NPEOs over a period of 90 d. Immediate degradation of NPEOs was observed under both anaerobic and aerobic conditions, indicating that the enzymes and bacteria required for NPEO degradation existed abundantly in both aerobic and anaerobic sludge. Both treatments achieved high removal (＞92%) of the spiked NPEO9 mixture.Liquid chromatography-mass spectrometry (LC-MS) analysis showed that short-chain NPEOs (NPEO1-NPEO3) accumulated in anaerobic (2.01-2.56 μmol/L) and aerobic (1.62-2.03 μmol/L) effluents, with nonylphenol (NP) (0.24-0.31 μmol/L) as another group of metabolites in the anaerobic effluent, and nonylphenoxy carboxylates (NPECs) (2.79-3.30 μmol/L) in the aerobic effluent. Significant accumulation of NP in the anaerobic sludge and NPEO1-3 in the sludge of two reactors was observed. These results indicated that it was difficult to control these harmful metabolites in the conventional treatment processes. Denaturing gradient gel electrophoresis profiles of sludge samples support the speculation that the NPEO degradation bacteria might be the dominant indigenous species.     

苯砜基环烷酸酯类化合物的结构与急性毒性关系的密度泛函理论研究

用密度泛函理论方法,在B3LYP／LANL2DZ水平上,计算了28个苯砜基环烷酸酯类化合物的结构参数;将结构参数作为理论描述符,导出苯砜基环烷酸酯类化合物的分子结构参数(α、εa、q^-和μ)与对发光菌毒性(EC50和LC50)的定量关系方程,并用交叉验证法验证,r^2分别为0.9509和0.9320,q^2分别为0．9318和0．9025,其结果优于AM1、CoMFA和CoMSIA方法的计算结果．