The effect of nitroaromatics' composition on their toxicity in vivo: novel, efficient non-additive 1D QSAR analysis

Novel 1D QSAR approach that allows analysis of non-additive effects of molecular fragments on toxicity has been proposed. Twenty-eight nitroaromatic compounds including some well-known explosives have been chosen for this study. The 50% lethal dose concentration for rats (LD50) was used as the estimation of toxicity in vivo to develop 1D QSAR models on the framework of Simplex representation of molecular structure. The results of 1D QSAR analysis show that even the information about the composition of molecules provides the main trends of toxicity changes. The necessity of consideration of substituents' mutual impacts for the development of adequate QSAR models of nitroaromatics' toxicity was demonstrated. Statistic characteristics for all the developed partial least squares QSAR models, except the additive ones are quite satisfactory (R2=0.81-0.92; Q2=0.64-0.83; R2 test=0.84-0.87). A successful performance of such models is due to their non-additivity i.e. possibility of taking into account the mutual influence of substituents in benzene ring which plays the governing role for toxicity change and could be mediated through the different C-H fragments of the ring. The correspondence between observed and predicted by these models toxicity values is good. This allowing combine advantages of such approaches and develop adequate consensus model that can be used as a toxicity virtual screening tool.     

富里酸对重金属在沉积物上吸附及形态分布的影响

以连续碱提取法获得的乌梁素海沉积物中的富里酸为基础,以原状沉积物和去除有机质沉积物为吸附剂,开展了富里酸对重金属在沉积物上吸附行为和形态分布的影响实验研究.结果表明,有机质的去除和富里酸的添加对沉积物吸附重金属均有一定影响;未添加富里酸条件下,有机质的去除对Cu~(2+)影响最大,可导致沉积物对Cu~(2+)的吸附率下降17.85%;随富里酸添加量的增加,2种沉积物对重金属离子的吸附率均逐渐降低,下降速率表现为Cu~(2+)?Cd~(2+)Zn~(2+)Pb~(2+);当富里酸添加量超过5%时,富里酸逐渐成为影响重金属离子吸附率下降的主导因素;随富里酸添加量的增加,原状沉积物和去除有机质沉积物中重金属的形态分布均有明显变化,添加富里酸增加了体系中H~+的浓度,H~+能够置换碳酸盐结合态金属,使碳酸盐结合态金属从沉积物中释放出来,从而导致重金属的碳酸盐结合态与富里酸添加量呈显著负相关,重金属的有机硫化物结合态含量与富里酸添加量呈显著正相关,Cd因亲有机性较弱,其有机硫化物结合态的含量最低且变化幅度最小.     

40.5kV真空灭弧室内部电场强度分布的仿真分析

40.5 kV/2.5 kA/63 kA真空灭弧室作为363 kV/5 kA/63 kA快速断路器串联模块的子单元,研究其内部电场强度分布以确保其绝缘性能,对于整套快速断路器装置的安全可靠运行尤为重要。根据实际参数搭建了40.5 kV真空灭弧室的基本模型,利用Ansoft 有限元计算仿真软件搭建了40.5 kV真空灭弧室的仿真模型,进行了电场强度分布的仿真计算,得到了灭弧室中的动触头台阶倒角区域、动触头倒角区域、静触头台阶倒角区域、静触头倒角区域的电场强度最大,最有可能发生击穿的结论。提出了通过改变台阶倒角和触头倒角以改善电场分布进行优化设计的建议,并利用Ansoft 仿真软件进行改变台阶倒角值和触头倒角值后的仿真计算,得到了触头台阶处倒角取值2mm、动静触头倒角2mm或3mm的设计较优,只设置1个触头片时触头倒角取值3 mm设计较优。     

山西关帝山神尾沟植物群落物种多样性与环境关系的研究I．丰富度、均匀度和物种多样性指数

以89个植物群落调查样地数据为基础,运用8个多样性指数对山西关帝山神尾沟物种多样性与环境之间的关系进行了分析.（1）群落总的表现为多样性和均匀度随海拔升高而下降,丰富度从1700m下降到2400m后开始升高;（2）群落不同层次表现为乔木层和灌木层多样性、丰富度和均匀度随海拔升高而下降,草本多样性和均匀度表现为上升趋势,丰富度下降到1900m后开始上升;（3）乔灌草三者多样性和丰富度指数值以及变化幅度都表现为草本层>灌木层>乔木层,三者均匀度相差不大;（4）群落不同坡向表现为阳坡多样性和丰富度都大于阴坡,均匀度相差不大.图6参7     

Physiological and biochemical characteristic of Miscanthus × giganteus grown in heavy metal – oil sludge co-contaminated soil

The effect of oil sludge and zinc, present in soil both separately and as a mixture on the physiological and biochemical parameters of Miscanthus × giganteus plant was examined in a pot experiment. The opposite effect of pollutants on the accumulation of plant biomass was established: in comparison with uncontaminated control the oil sludge increased, and Zn reduced the root and shoot biomass. Oil sludge had an inhibitory effect on the plant photosynthetic apparatus, which intensified in the presence of Zn. The specific antioxidant response of M. × giganteus to the presence of both pollutants was a marked increase in the activity of superoxide dismutase (mostly owing to oil sludge) and glutathione-S-transferase (mostly owing to zinc) in the shoots. The participation of glutathione-S-transferase in the detoxification of both the organic and the inorganic pollutants was assumed. Zn inhibited the activity of laccase-like oxidase, whereas oil sludge promoted laccase and ascorbate oxidase activities. This finding suggests that these enzymes play a part in the oxidative detoxification of the organic pollutаnt. With both pollutants used jointly, Zn accumulation in the roots increased 6-fold, leading to increase in the efficiency of soil clean-up from the metal. In turn, Zn did not significantly affect the soil clean-up from oil sludge. This study shows for the first time the effect of co-contamination of soil with oil sludge and Zn on the physiological and biochemical characteristics of the bioenergetic plant M. × giganteus. The data obtained are important for understanding the mechanisms of phytoremediation with this plant.