欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
利用分子全息定量结构-活性相关关系（HQSAR）技术研究了25种硝基苯类化合物对斜生栅藻的急性毒性与其结构之间的相关关系．应用偏最小二乘回归技术（PLS）建立了定量模型．在碎片长度为1～7、碎片区分参数为原子类型、化学键类型和连接性条件下，得到最佳模型（Q^2=0．921,R^2=0．992）．为检验模型的预测能力，将数据集分成训练集和预测集．模型对预测集的预测结果与实测值吻合较好，表明模型的预测能力良好．最后利用色码图对模型中不同原子的贡献进行了解释．
英文摘要：
Hologram quantitative structure activity relationships （HQSAR） were performed on acute toxicities of 25 substituted nitro benzenes to Scenedesrnus obliquus. Quantitative models were obtained using the partial least square （PLS） technique. The most significant HQSAR model （Q^2=0.921, R^2=0.992） was obtained using atom, bond and connection as fragment distinction and 1-7 as fragment size. Dataset was divided into training set and testing set in order to examine the predictability of the model. The predicted values of the testing set were in good agreement with the experimental values, suggesting that the model had a fine predictability. In addition, the contributions of different atoms to toxicity were explored with colour coding figures.
同期刊论文项目
同项目期刊论文
Polycyclic aromatic hydrocarbon biodegradation and extracellular enzyme secretion in agitated and st
Effect of Tween 80 and beta-cyclodextrin on degradation of decabromodiphenyl ether (BDE-209) by Whit
Three-Dimensional Quantitative Structure-Activity Relationships of flavonoids and estrogen receptors
Study of Stability and Thermodynamic Properties for Polychlorinated Dihydrophezines by Density Funct
Dioxin Formations from the Radical/Radical Cross-Condensation of Phenoxy Radicals with 2-Chloropheno
Density Functional Theory Calculation on Polychlorinated Anthraquinones: Their Gas Phase Thermodynam
Ligninase-Mediated Removal of Natural and Synthetic Estrogens from Water: II. Reactions of 17-Estrad
Gas Phase Thermodynamic Properties of Polychlorinated Xanthones Predicted with DFT Method and Cl Sub
Studies of thermodynamic properties and relative stability of a series of polyfluorinated dibenzo-p-
Studies of Thermodynamic Properties and Relative Stability of Polybrominated Xanthones by Density Fu
Novel evidence of cytochrome P450-catalyzed oxidation of phenanthrene in Phanerochaete chrysosporium
Improved 3D-QSAR analyses for the predictive toxicology of polybrominated diphenyl ethers with CoMFA
Exploring the binding features of polybrominated diphenyl ethers as estrogen receptor antagonists: d
Mechanistic and kinetic study on the Atmospheric Photooxidation reaction of Vinyl acetate (VAC) with
Occurrence of Thyroid Hormone Activities in Drinking Water from Eastern China: Contributions of Phth
DFT Calculation on Polychlorinated Phenarsazines: Their Gas Phase Thermodynamic Functions and the Im
Thermodynamic Properties and Relative Stability of Polyhydroxylated Dibenzo-pdioxins Calculated by D
Mechanism and Direct Kinetics Study on the Homogeneous Gas-Phase Formation of PBDD/Fs from 2-BP, 2,4
Understanding Ligninase-Mediated Reactions of Endocrine Disrupting Chemicals in Water: Reaction Rate
Insights into the structural and conformational requirements of polybrominated diphenyl ethers and m
Molecular docking and comparative molecular similarity indices analysis of estrogenicity of polybrom
In vitro profiling of endocrine disrupting potency of 2,2',4,4'-tetrabromodiphenyl ether (BDE47) and
The chemical mechanism of the limonene ozonolysis reaction in the SOA formation: A quantum chemistry
Secondary Organic Aerosol Formation Methanism by Heterogeneous Reaction of Isoprene with OH radical:
Mechanism and Direct Kinetic Study of the Polychlorinated Dibenzo-p-dioxin and Dibenzofuran Formatio
Studies of Structural and Thermodynamic Properties for Polychlorinated Thianthrenes by Density Funct
Microwave Assisted Rapid Photocatalytic Degradation of Malachite Green in TiO2 Suspensions: Mechanis
Degradation Mechanism of PCDDs Initiated by OH radical in Photo-fenton Oxidation Technology: Quantum
Effects of dissolved organic matter from sewage sludge on sorption of tetrabromobisphenol A by soils
DFT calculation on 76 polychlorophenazines: their thermodynamic function and implication of Cl subst
Determination of solubilities and n-Octanol/Water partition coefficients and QSPR study for substitu
Comparative Study on Thermodynamic Properties and Stabilities of Polychloro-phenazines and Polychlor
Mechanistic and Kinetic Studies on the Homogeneous Gas-phase Formation of PCDD/Fs from 2,4,5-Trichlo
DFT study on the bromination pattern dependence of electronic properties and their validity in quant
Anti-androgen activity of polybrominated diphenyl ethers determined by comparative molecular similar
QSPR of n-Octanol/water Partition Coefficient (lgKow) for Alkyl(1-phenylsulfonyl) Cycloalkane-carbox
Rapid Photocatalytic Destruction of Pentachlorophenol in F-Si-comodified TiO2 Suspensions under Micr
位置：