共查询到18条相似文献,搜索用时 109 毫秒
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利用开放源代码软件CDK(Chemistry Development Kit)描述符和GC-MS以及GC-FPD测定值,对人参根部101种残留有机磷农药进行结构表征,分别以多元线性回归和偏最小二乘回归法建立定量结构色谱保留值关系模型.逐步线性回归模型的相关系数为R=0.942(R2=0.893),交互检验的复相关系数为R=0.912(R2cv=0.832).偏最小二乘模型的相关系数为R2=0.720,交互检验的复相关系数Q2=0.552.结果表明,原子极化率和电荷偏面积等分子属性具有表征能力强等优点,所建模型具有良好的稳定性和估计能力. 相似文献
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《生态毒理学报》2020,(4)
多氯代二苯并呋喃(PCDFs)是全球性污染物之一,光化学降解是其主要的环境降解途径。基于分子二维拓扑结构提出的用于表征化合物结构参数的分子电性距离矢量描述子(MEDV),应用多层感知器神经网络(MLP-ANN)和支持向量机(SVM)对PCDFs在云杉针叶和飞灰表面的光解半衰期(t_(1/2))进行定量结构-性质相关(QSPR)分析,并用交互检验和外部样本对所建模型的稳定性进行了检验。旨在为PCDFs光解机理的QSPR研究提供新思路。结果表明,所建模型均具有良好的稳定性和预测能力,尤以MLP-ANN模型为佳,其建模相关系数(R_(cum))、留一法交互检验相关系数(Q_(LOO))以及外部样本检验相关系数(Q_(ext))分别为0.850、0.816、0.954(云杉针叶表面)和0.892、0.753、0.897(飞灰表面)。 相似文献
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构建了不同类型的分子顶点之间的电性关系作为结构描述符,对部分含氯芳烃化合物结构进行了参数化表征,共得到7个与化合物结构密切相关的结构描述符。逐步回归(SMR)筛选变量后,分别运用多元线性回归(MLR)和偏最小二乘回归(PLS)建立了化合物结构与孔雀鱼半数致死浓度(-log LC50)之间的关系模型,两模型建模相关系数(r2)分别为0.871、0.862;"留一法"交互检验的相关系数(Q2)分别为0.808、0.589。结果表明分子结构描述符能恰当地表征化合物结构特征,所建模型具有良好的稳定性和预测能力。 相似文献
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将不同非氢原子自身及非氢原子之间的关系参数化并构建出新的结构描述符,对部分酚类化合物分子结构进行了参数化表达。采用逐步回归(SMR)与多元线性回归(MLR)相结合的方法建立了化合物结构与醇/水分配系数(log Kow)之间的关系模型,模型的建模相关系数(r)为0.988,标准偏差(SD)为0.121;"留一法"交互检验的相关系数(Q2)为0.966,标准偏差(SDCV)为0.148。结果表明结构描述符能较好地表征化合物分子结构特征,所建模型稳定性好,预测能力强,对于酚类化合物QSPR研究具有一定的参考价值。 相似文献
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运用Chem Office软件绘制37个多氯代苯并噻吩三维图,并得到对应的分子空间坐标Pi(xi,yi,zi)。以多氯代苯并噻吩分子的原子距离指数、分子空间特征指数、分子电性距离矢量、氯原子数为分子描述变量,采用多元线性回归和BP人工神经网络建立描述变量与多氯代苯并噻吩的气相色谱保留时间的QSPR模型。结果表明:多元线性回归建模相关系数R=0.9970,SD=2.1830,基于BP人工神经网络建立的模型R=0.9996,SD=0.3123。为多氯代苯并噻吩分子结构与物性的QSPR研究提供了新思路。 相似文献
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Jinlong XIE Yuyan HU Dezhen CHEN Bin ZHOU 《Frontiers of Environmental Science & Engineering》2010,4(1):108-115
Researches on the hydrothermal treatment of municipal solid waste incineration (MSWI) fly ash were conducted to eliminate dioxins and stabilize heavy metals. In order to enhance decomposing polychlorinated dibenzodioxins (PCDDs) and polychlorinated dibenzo-furans (PCDFs) during hydrothermal process, a strong reductant carbohydrazide (CHZ) is introduced. A hydrothermal reactor was set up by mixing raw MSWI fly ash or the pre-treated fly ash with water and then heated to a pre-set temperature; CHZ was spiked into solution according to specially defined dosage. Experimental results showed that under the temperatures of 518 K and 533 K, the decomposition rates of PCDDs/PCDFs were over 80% and 90%, respectively, by total concentration. However, their toxic equivalent (TEQ) decreased only slightly or even increased due to the rising in concentration of congeners 2, 3, 7, 8-TCDD/TCDF, which might be resulted from the highly chlorinated congeners losing their chlorine atoms and being degraded during the hydrothermal process. Better results of TEQ reduction were also obtained under the higher tested temperature of 533 K and reactor with addition of 0.1%wt CHZ was corresponded to the best results. Good stabilization of heavy metals was also obtained in the same hydrothermal process especially when ferrous sulphate was added as auxiliary agent. 相似文献
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Two inhibitors, triethanolamine (TEA) and monoethanolamine (MEA), were tested for their ability to prevent the de novo formation
of polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) on sinter plant fly ash. The amounts of both PCDDs and PCDFs, formed
by thermal treatment of the fly ash, decreased when inhibitors were added. Up to 90% reduction of the PCDD/Fs formation was
reached when 2 wt % monoethanolamine was mixed with fly ash. The temperatures tested, 325 and 400 °C, did not affect the inhibition
activity. However, a longer reaction time, 4 h instead of 2 h, gave higher percentages of PCDD/Fs reduction. The laboratory
results show that ethanolamines reduce the dioxins formation on sinter plant fly ash under various conditions of temperature
and reaction time. Moreover, factory tests performed in parallel at a sinter plant are in good agreement with the laboratory
experiments, thus confirming that the use of ethanolamine inhibitors is an appropriate technique for the prevention of dioxins
emissions from sintering processes.
Electronic Publication 相似文献
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Hideaki Miyata Koji Takayama Junji Ogaki Mayumi Mimura Takashi Kashimoto Shigehiko Fukushima 《毒物与环境化学》2013,95(2):91-101
In order to search the source of polychlorinated dibenzo‐p‐dioxins (PCDDs) and dibenzofurans (PCDFs) in blue mussel in Osaka bay, sediments from Osaka bay and from rivers running near an urban municipal incinerator were analysed for PCDDs, PCDFs and PCBs. The river and estuary sediments were all found to be contaminated with PCDDs at average levels of 9.8 and 12ppb on the dry basis, PCDFs of 7.8 and 5.1 ppb, and PCBs of 1600 and 1300ppb, respectively. The two sediments contained similar profiles of specific isomers and congeners of PCDDs and PCDFs with each other. In addition, there was observed positive close correlations between PCDD and PCDF levels in the two specimens as well as fly ash from urban municipal incinerators. These allow the conclusion that the main source of the two chemicals in Osaka bay is fly ash from waste incineration. 相似文献
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Polychlorinated dibenzo‐p‐dioxins and dibenzofurans (PCDD/DFs) and coplanar polychlorinated biphenyls (Co‐PCBs) were determined in fly ash samples from municipal solid waste (MSW), medical waste (MW), and electricity power plant incinerators in Taiwan. The average concentrations of PCDD/DFs and Co‐PCBs are 7.02 ng‐TEQ/g and 1.06 ng‐TEQ/g, respectively. The contributions to total TEQ are 24% from PCDDs, 64% from PCDFs, and 12% from Co‐PCBs, indicating that PCDFs generate the highest environmental impact and MSW and MW incinerators are potential Co‐PCBs contaminating sources. The levels of PCDD/DFs and Co‐PCBs found in ash samples increase from petroleum‐fired, coal‐fired, large municipal solid waste, small medical waste, to small municipal solid waste incinerators, and are generally lower than those from incinerators built earlier. All fly ash samples analyzed in this study were considered hazardous materials. More research is suggested to establish the relationship between the amounts of PCDD/DFs and Co‐PCBs in fly ash and in flue gas. 相似文献
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焚烧炉飞灰熔融处理组成特性分析 总被引:2,自引:0,他引:2
将焚烧飞灰在不同温度下进行熔融实验,用扫描电镜对熔融前后试样的微观结构和形貌变化进行比较,结果显示:熔融体表观结构平整光滑,有较高的硬度,其断面有光泽产生且无明显气孔,试样已达到完全熔融;用X射线衍射分析仪对试样熔融前后成分的变化进行分析,未经熔融处理的试样主要晶相为:NaCl,KCl,SiO2,CaCO3,CaSO4,Ca2SiO4以及Ca12Al14O33,CaS和钙黄长石为熔融后试样的主要晶相.其次还有CaO和透灰石;浸出实验结果显示熔融处理后飞灰的毒性得到降解. 相似文献
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Yan SHAO Haobo HOU Guangxing WANG Sha WAN Min ZHOU 《Frontiers of Environmental Science & Engineering》2016,10(1):192-200
Fly ash is a hazardous byproduct of municipal solid wastes incineration (MSWI). An alkali activated blast furnace slag-based cementitious material was used to stabilize/solidify the fly ash at experimental level. The characteristics of the stabilized/solidified fly ash, including metal leachability, mineralogical characteristics and the distributions of metals in matrices, were tested by toxic characteristic leaching procedure (TCLP), X-ray diffraction (XRD) and scanning electron microscopy-energy dispersive spectrometer (SEM-EDS) respectively. Continuous acid extraction was utilized to extract metal ions and characterize their leaching behavior. The stabilization/solidification procedure for MSWI fly ash demonstrates a strong fixing capacity for the metals by the formation of C-S-H phase, hydrated calcium aluminosilicate and ettringite. The stabilized/solidified fly ash shows a dense and homogeneous microstructure. Cr is mainly solidified in hydrated calcium aluminosilicate, C-S-H and ettringite phase through physical encapsulation, precipitation, adsorption or substitution mechanisms, and Pb is mainly solidified in C-S-H phase and absorbed in the Si-O structure. 相似文献