一组含氟取代苯化合物土壤吸附系数的QSPR分析

为了研究含氟取代苯化合物的环境行为,测定１４个含氟取代苯化合物的土壤有机碳吸附系数Ｋｏｃ的值,运用正辛醇／水分配系数Ｋｏｗ及分子连接性指数和量子化学参数进行了定量结构－性质相关分析,得到２个回归方程。回归方程表明Ｋｏｗ与分子连接性指数结合可较好地预测含氟取代苯化合物的Ｋｏｃ而量子化学参数的引入证明了极性作用地土壤吸际过程的影响。     

燃煤痕量元素转化、排放及控制的研究进展

综述了煤燃烧过程中痕量元素转化、排放规律及实用的控制技术,重点介绍了当前最受关注的汞排放控制技术,并反映了量子化学在燃煤痕量元素研究中的最新应用。分析了燃煤痕量元素研究存在问题及发展方向。     

酚类化合物对硝化颗粒污泥活性抑制的定量结构-活性相关研究

测定了酚类化合物对硝化颗粒污泥活性抑制的logIC50值,以量子化学参数为自变量,应用偏最小二乘法（PLS）,建立了酚类化合物对硝化颗粒污泥活性抑制的定量结构-活性相关（QSAR）模型。模型所提取的PLS主成分所能解释的因变量总方差的比例Qc2um为0.820,表明模型具有较好的稳定性和预测能力。模型的结果表明,影响酚类化合物对硝化颗粒污泥活性抑制的主要因素是logkow、CCR和Ehomo,酚类化合物对硝化颗粒污泥活性抑制的logIC50随着分子logkow的增大而减小,随着Ehomo和CCR的增大而增大。     

Kinetic studies of endosulfan photochemical degradations by ultraviolet light irradiation in aqueous medium

Kinetic studies of endosulfan photochemical degradation in controlled aqueous systems were carried out by ultraviolet light irradiation at λ = 254 nm. The photolysis of (α + β: 2 + 1) endosulfan, α-endosulfan and β-endosulfan were first-order kinetics. The observed rate constants obtained from linear least-squares analysis of the data were 1 × 10^?4 s^?1; 1 × 10^?4 s^?1; and 2 × 10^?5 s^?1, respectively, and the calculated quantum yields (φ) were 1, 1 and 1.6, respectively. Preliminary differential pulse polarographic (DPP) analysis allowed to observe the possible endosulfan photochemical degradation pathway. This degradation route involves the formation of the endosulfan diol, its transformation to endosulfan ether and finally the ether's complete degradation by observing the potential shifts.     

Brassinosteroid alleviates phenanthrene and pyrene phytotoxicity by increasing detoxification activity and photosynthesis in tomato

The present study was carried out to investigate the effects of exogenously applied 24-epibrassinolide (BR) on growth, gas exchange, chlorophyll fluorescence characteristics, lipid peroxidation and antioxidant systems of tomato seedlings grown under different levels (0, 10, 30, 100 and 300 μM) of phenanthrene (PHE) and pyrene (PYR) in hydroponics. A concentration-dependent decrease in growth, photosynthetic pigment contents, net photosynthetic rate (Pn), stomatal conductance (Gs), maximal quantum yield of PSII (Fv/Fm), effective quantum yield of PSII (Φ_PSII), photochemical quenching coefficient (qP) has been observed following PHE and PYR exposure. By contrast, non-photochemical quenching coefficient (NPQ) was increased. PHE was found to induce higher stress than PYR. However, foliar or root application of BR (50 nM and 5 nM, respectively) alleviated all those depressions with a sharp improvement in the activity of photosynthetic machinery. The activities of guaicol peroxidase (GPOD), catalase (CAT), ascorbate peroxidase (APX) and glutathione reductase (GR) as well as content of malondialdehyde (MDA) were increased in a dose-dependent manner under PHE or PYR treatments. Compared with control the highest increments of GPOD, CAT, APX, GR and MDA by PHE/PYR alone treatments were observed following 300 μM concentration, which were 67%, 87%, 53%, 95% and 74% by PHE and 42%, 53%, 30%, 86% and 62% by PYR, respectively. In addition, both reduced glutathione (GSH) and oxidized glutathione (GSSG) were induced by PHE or PYR. Interestingly, BR application in either form further increased enzymatic and non enzymatic antioxidants in tomato roots treated with PHE or PYR. Our results suggest that BR has an anti-stress effect on tomato seedlings contaminated with PHE or PYR and this effect is mainly attributed by increased detoxification activity.     

Effect of natural organic matter and green microalga on carboxyl-polyethylene glycol coated CdSe/ZnS quantum dots stability and transformations under freshwater conditions

The influence of pH, ionic strength, presence of humic or alginic acids, extracellular polymeric substances (EPS), or freshwater microalga Chlorella kesslerii on the stability and transformation of carboxyl-PEG-CdSe/ZnS core/shell quantum dots (QDs) in terms of number, hydrodynamic size and fluorescence of individual particles, was studied by fluorescence correlation spectroscopy. Obtained results demonstrated that QDs form stable dispersions at nanomolar concentrations under conditions typical for freshwaters. The presence of 5 or 15 mg C L⁻¹ of humic acid or 50 mg C L⁻¹ EPS did not significantly affect these parameters. In contrast, 5 or 50 mg C L⁻¹ alginate at ionic strength of 10 mM shifted the hydrodynamic radius toward larger values, suggesting a possible capture of QDs by the linear alginate chains. The addition of microalga to the QD dispersions resulted in a slight reduction of the number of QDs and a significant decline in the fluorescence of individual QDs.