Evaluation of integrated toxicities of nitroaromatic compounds based on QSAR and PCA;
基于QSAR和PCA方法的硝基芳烃综合毒性评价
QSAR study on the acute toxicity of nitroaromatic compounds to the tetrahymena pyriformis
硝基芳烃对梨形四膜虫急性毒性的定量构效关系研究
Interspecies correlation estimation(ICE) method was used to predict missing toxicity data of 50 nitroaromatic compounds.
应用种间相关估算(ICE)方法预测50种硝基芳烃缺失的生物毒性数据,对通过ICE计算获得的各种生物毒性数据进行主成分分析(PCA),计算综合毒性因子(ITI),进行综合毒性评价。
Predicting the genotoxicity of the nitroaromatics by the molecule hologram QSAR;
应用分子全息QSAR技术预测硝基芳烃的遗传毒性
QSAR Study for the Toxicity of Nitroaromatics to the Fathead Minnow;
硝基芳烃对黑呆头鱼毒性定量构效关系的研究
The DFT-B3LYP method,with the basis set 6-311G**,was employed to calculate the molecular geometries and electronic structures of 30 nitroaromatics.
对30种硝基芳烃化合物进行DFT-B3LYP/6-311G**水平全优化计算,据所得量子化学参数分类建立了硝基苯类和硝基苯胺类化合物对圆腹雅罗鱼急性毒性(-lgEC50)的定量构效关系(QSARs)模型。
The DFT-B3LYP method, with the basis set 6-311G**, was employed to calculate the molecular geometries and electronic structures of 30 nitroaromatics.
用30种硝基芳烃化合物DFT-B3LYP/6-311G全优化计算结构参数:最高占有和最低未占分子轨道能级(EHOMO和ELUMO)、次最高占有和次最低未占分子轨道能级(ENHOMO和ENLUMO)、前线轨道能级差(?E=ELUMO-EHOMO)、分子的总能量(ET)、硝基和硝基碳上净电荷(QNO2和QC-NO2)、与卤素相连碳原子上的净电荷(QC-X)、分子偶极矩(μ)和分子体积(V),结合文献中的疏水性参数(logKow),按取代基类型和数目分类进行其对梨形四膜虫急性毒性(-logIC50)的定量构效关系(QSARs)研究。
Study on Reduction Transformation of Nitroaromatic Pollutants by Zero-valent Metal
综述了国内外在零价金属还原转化硝基芳烃领域的研究情况,讨论了零价铁还原转化硝基芳烃的作用机理,展望了零价金属还原转化硝基芳烃研究领域的发展前景。
Advances in ammoxidation catalysts of methyl aromatics;
甲基芳烃氨氧化反应催化剂研究进展
It analysed the problems concerning the treatment of the wastewater from nitroaromatic hydrocarbons production such as being short of undeveloped and cost-low treatment technique, the foundamental data and the standard methodology of determination etc.
缺乏成熟、成本低廉的废水治理技术 ,废水组成的基础性数据和某些指标的标准测定方法不足 ,科研体制上存在的脱节及环保管理上的不平等现象已经成为制约硝基芳烃生产废水治理中的几个重要因素。
16 nitroaromatic hydrocarbons, which are important organic pollutants in second Songhua river, were studied in this paper.
以第二松花江重点有机污染物——硝基芳烃为对象,模拟研究了它们在江河中的挥发过程。
Correlation study on biological toxicity and structure of substituted nitroaromatic compounds;
取代硝基芳烃生物毒性与结构的相关性
Theoretical Study on the Nitroaromatics' QSAR and Toxic Mechanism;
硝基芳烃衍生物结构—毒性定量关系和致毒机理的理论研究
Studies on the Preparation and Sensing Properties of Fluorescence Films Used for the Detection of Nitroaromatic Explosives in Aqueous Phase;
水相中硝基芳烃类爆炸物检测用荧光薄膜的制备和传感性能研究
Study on Reductive Transformation of Chloronitrobenzenes by Zero-valent Iron and QSAR;
含氯含硝基芳烃类污染物ZVI还原转化及QSAR的研究
The Catalyst Performance and Technology in the Catalytic Hydrogenation of Nitro-aromatic Compounds
硝基芳烃催化加氢过程中的催化剂性能和工艺研究
Progress on Fluorescent Sensoring Polymers for Nitroaromatic Explosives Detection
硝基芳烃爆炸物检测用荧光传感聚合物研究进展
QSAR Study on the Toxicity of Nitroaromatic Compounds to Scenedesmus obliquus
硝基芳烃对斜生栅列藻毒性的定量构效关系研究
QSAR study on the acute toxicity of nitroaromatic compounds to the tetrahymena pyriformis
硝基芳烃对梨形四膜虫急性毒性的定量构效关系研究
Determination of Nitro-PAHs in air particulate matter of city by HPLC
城市大气颗粒物中硝基多环芳烃HPLC分析
Study on Reduction Transformation of Nitroaromatic Pollutants by Zero-valent Metal
零价金属还原转化硝基芳香烃污染物研究进展
Studies on Synthesis of Calix[8]arene Nitro Derivative and Supramolecule Complex with RDX and HMX;
杯[8]芳烃硝基衍生物合成及其与RDX、HMX超分子配合研究
Studies on Synthesis of Calix[6]arene Nitro Derivative and Complex with TNT and RDX;
杯[6]芳烃硝基衍生物的合成及其与RDX、TNT的配合研究
Studies on Synthesis of p-Nitrocalix[4]arene and Complex with TNT and RDX;
杯[4]芳烃硝基衍生物的合成及其与TNT、RDX配合研究
Density Functional Calculations of Bond Dissociation Energies for Removal of Nitrogen Dioxide Moiety in Some Nitroaromatic Molecules;
用B3P86方法计算离解掉硝基芳香烃类分子中二氧化氮的离解能
Nitration of Aromatic Compounds Catalyzed by Metal Bis[(Perfluoroalkyl)Sulfonyl]Imides in Quaternary Ammonium Based Ionic Liquids
全氟烷基磺酰亚胺盐在季铵型离子液体中催化芳烃硝化反应
MORPHOLOGY RESEARCH OF THE EFFECT OF NITRYL POLYCYCLIC AROMATIC HYDROCARBON ON MOUSE RESPIRATORY EPITHELIUM INFLUENCE
硝基多环芳香烃对大鼠呼吸道上皮影响的形态学研究
The Study on the Nitration of Simple Aromatic Compounds Catalyzed by Solid Acid;
固体酸催化芳烃硝化反应性能的研究
Bioaugmentation of 3, 5-DNBA Degrading Bacteria and Biofilm-Forming Bacteria for Treating the Wastwater Containing Nitroaromatic Compounds;
3，5-DNBA降解菌和生物膜形成菌对硝基芳香烃废水的生物强化处理研究