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1.
采用比较分子场分析(Co MFA)法和比较分子相似性分析(Co MSIA)法,对19种N-取代氟乙酰胺的小鼠急性毒性进行三维定量结构活性关系(3D-QSAR)的研究,模拟计算不同基团在立体场和静电场中对化合物急性毒性的影响,采用交叉验证相关系数(Q2)、非交叉验证相关系数(R2)表征模型的优劣。结果表明,Co MFA模型的交叉验证系数Q2为0.563,非交叉验证系数R2为0.992,优于二维构效关系,且其急性毒性主要由其立体场决定;单独采用立体场的Co MSIA模型预测能力最强,交叉验证系数Q2为0.767。在不同场组合的Co MSIA模型中,立体场和疏水场的贡献最大,而静电场的贡献最小。  相似文献   

2.
应用比较分子场分析方法(CoMFA)对56种苯砜基乙酸酯类化合物的发光菌急性毒性进行了研究,获得了6组分三维定量结构-活性相关模型(3D-QSAR).模型的交叉验证相关系数(q^2)和常规相关系数(r^2)分别为0.823和0.958,说明该模型具有较高的稳定性和较好的预测能力.模型分析表明:该类化合物发光菌急性毒性效应与化合物分子的空间场和静电场具有显著相关关系.  相似文献   

3.
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   

4.
采用新型的的三维原子场全息作用矢量(3D-HoVAIF)研究了200种芳香化合物的化学结构与其生物毒性的定量构效关系(QSAR).首先对芳香化合物进行了结构参数化表达,然后采用逐步回归(SMR)对变量进行筛选,建立了三维定量构效关系模型.其87个无氢键分子的模型和113个有氢键分子的模型的复相关系数和标准偏差分别为R2=0.801,SD=0.473和R2=0.929,SD=0.318.模型具有良好的稳定性和预测能力,证明了该三维原子场全息作用矢量在分子结构表征和生物毒性预测上的适用性.  相似文献   

5.
通过比较分子力场分析方法(CoMFA)建立酚类化合物对梨形四膜虫极性麻醉毒性(pT)的三维定量结构-活性相关(3D-QSAR)模型.基于训练集41个化合物建立了预测模型,10个化合物作为验证集(含模板分子).训练集的CoMFA模型显示立体场、静电场对麻醉毒性贡献依次为53.9%和46.1%.其交叉验证相关系数(R2cv)为0.735,非交叉验证相关系数(R2)为0.971.对训练集、测试集中的化合物麻醉毒性进行预测,显示出较强的稳定性和良好的预测能力.根据CoMFA模型的立体场和静电场三维等势线图可知,在羟基的间、对位上引入小体积基团,以及邻、对位有负电性基团,有利于提高酚类衍生物的麻醉毒性.基于此,设计了7种具有更高麻醉毒性的酚类化合物,有待生物医学实验验证.  相似文献   

6.
采用分子对接和分子动力学(MD)模拟方法研究植物雌激素类化合物与雌激素受体的相互作用机制,对接结果表明,雌激素受体活性位点的疏水和氢键作用是影响植物雌激素化合物活性的主要原因,植物雌激素类化合物主要与氨基酸残基GLU353、ARG394、HIS524和LEU525之间形成氢键.然后以对接后的分子构象进行分子结构叠合,结合比较分子力场分析(CoMFA)和比较分子相似性指数分析(CoMSIA)方法建立了3D-QSAR模型.CoMFA模型的交叉验证相关系数(Q2)和非交叉验证相关系数(R2)值分别为0.676和0.994,标准估计误差SEE和F统计量分别为0.143和342.115;CoMSIA模型的Q2=0.565,R2=0.972,SEE=0.286和F=111.480.结果表明,CoMFA和CoMSIA模型具有良好的稳定性和预测能力,可为植物雌激素的雌激素效应研究提供有力的支持.采用MD模拟研究了小分子和受体蛋白的动力学情况,为对接结果的合理性提供了验证.  相似文献   

7.
多氯代二苯并呋喃(PCDFs)是一种典型的持久性有机污染物(POPs),光解是其在环境中转化的主要途径.以分子电性距离矢量(Molecular Electronegativity Distance Vector,MEDV)为参数,应用多元线性回归(Multiple Linear Regression,MLR)和偏最小二乘回归(PLSR)对48种PCDFs在云杉针叶和飞灰表面的光解半衰期(t1/2)进行模拟分析,均获得由2个变量所建的定量结构-性质相关(QSPR)模型.多元线性回归结果:建模相关系数(R)分别为0.860和0.836,标准偏差(SD)分别为0.052和0.053,交互检验复相关系数(Rcv)分别为0.839和0.807,外部检验相关系数(Qex)t分别为0.939和0.853;偏最小二乘回归结果:建模相关系数(R)分别为0.857和0.829,交互检验复相关系数(Rcv)分别为0.849和0.807.结果表明,MEDV能较好地表征该类分子的结构信息,所建QSPR模型具有良好的稳定性和预测能力.  相似文献   

8.
用密度泛函理论(DFT)B3LYP方法,在6-31G(d)基组水平上,对8个1-取代-2-氨基苯并咪唑化合物分子进行了全优化计算,得到其轨道能(ENHOMO、ENLUMO以及二者轨道能隙ΔE2)、原子电荷(Q)等量子化学参数,以及热能校正值Eth、恒容热容Cv、熵S等热力学性质,并计算了8种1-取代-2-氨基苯并咪唑化合物分子的电性拓扑状态指数Em。通过最佳变量子集回归建立这些化合物毒性的QSAR模型,以及热力学性质的QSPR模型。模型的相关系数R2和采用逐一剔除法得到的交叉验证相关系数R2cv均大于0.84和0.72,利用2个模型得到毒性的预测值与实验值的误差分别为0.11和0.20,3个热力学性质预测模型的误差分别为3.89%、4.03%和2.64%,吻合度较好,经检验证明所建模型具有良好的鲁棒性和预测能力。研究工作揭示了基团对毒性大小影响的变化规律、有利于对苯并咪唑类化合物在生态环境中的危害性进行评价,可为研发高效、低毒的苯并咪唑类新型药物提供理论依据。  相似文献   

9.
将有机化合物分子中的非氢原子分为4类,将不同非氢原子自身及非氢原子之间的关系作为结构描述符,对部分饮用水中挥发性有机物分子结构进行了参数化表达.采用逐步回归(SMR)与偏最小二乘回归(PLS)相结合的方法构建了化合物结构与色谱保留时间(t_R)之间的关系模型,模型的建模相关系数(R~2)为0.955,"留一法"交互检验的相关系数(Q~2)为0.894,标准偏差(SD)为0.803.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,对于挥发性有机污染物QSRR研究具有一定的参考价值.  相似文献   

10.
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   

11.
长江三角洲地区城市污泥的综合生物毒性研究   总被引:9,自引:2,他引:9  
运用发光细菌法对我国长江三角洲地区16个城市中54个污泥样品的综合急性生物毒性进行了测定,并以毒性较为稳定的HgCl2作为参比毒物,以发光细菌抑光率、相当标准毒物HgCl2质量浓度及百分数等级比较法毒性划分标准评价城市污泥的毒性。结果表明,供试的不需稀释测定毒性的城市污泥中,有13个是剧毒的,占样品总数30.95%;需稀释测定毒性的城市污泥中,毒性等级为Ⅰ级的8个,占样品总数66.67%。长江三角洲地区城市污泥大部分有较高的综合急性生物毒性,这与含多种高量的有毒重金属有关。城市污泥对发光细菌毒性的大小与城市污泥来源、污水处理工艺及污泥类型等因素有关。上海地区的污泥毒性大于江苏和浙江地区;42个毒性较小的污泥中,大部分氧化沟处理的城市污泥的毒性要大于A^2/O(厌氧-缺氧/好氧)处理的,12个毒性较大的污泥中处理工艺多为活性污泥处理与A^2/O处理;大部分以生活污水和混流污水为主的城市污泥毒性要高于以工业污水为主的城市污泥。  相似文献   

12.
This analysis estimates willingness to pay to improve community-based rural water utilities in the Dodoma and Singida Regions of Central Tanzania, using Multinomial Logit functions. An estimate of willingness to pay provides an indication of the demand for improved services and potential for them being sustainable. Surveys were conducted in a total of 30 villages in the two regions. In the Dodoma Region, about 14% of respondents indicated that they were satisfied with the status quo, 64% suggested increasing water discharge and watering points, and 22% proposed other improvements relating to water quality. In the Singida Region, 31% of the respondents were satisfied with the status quo, 59% wanted deeper boreholes and watering points, and 10% indicated other types of improvement relating to water quality. The Multinomial Logit functions indicated that the interaction between the water quality variable and proposed bids were important in making choices with reference to the type of improvement desired. Respondents who wanted to increase water supply in Dodoma Region were willing to pay 32 Tsh above the existing tariff of 20 Tsh/bucket. In the Singida Region, the analogous amount was 91 Tsh per household per year above the existing user fee of 508 Tsh per household per year. If the tariff or user fees have to be increased, the estimated average potential revenue for the surveyed villages was 252 million Tsh/year (US$265 263) in the Dodoma Region, and 5.2 million Tsh/year (US$5474) in the Singida Region. In the future, strategic planning is needed to ensure that improvements proposed potentially improve cost recovery initiatives and increase the level of consumer satisfaction. Also, care will be needed to ensure that more disadvantaged community members do not suffer unduly from increases in tariff or user fees.  相似文献   

13.
We evaluated the content of arsenic in soils of an abandoned mining zone in the Cape Region, B.C.S. During June to August 1997, we were in the field sampling these soils. The concentration of arsenic was determined using the Chapman and Parket techniques. The results were statistically analyzed by ANOVA tests. Our results indicate that all the soils sampled in the region exceed the environmental limit (2 mg/K) established by Galvan and Corey (1987). According to the data found the more probable cause of this soil arsenic contamination is the rainy runoff.  相似文献   

14.
准东煤矿区土壤镉污染风险评价及敏感性分析   总被引:3,自引:0,他引:3  
镉是一种毒性很强的重金属元素,易通过食物链进入人体,对人体健康产生影响。新疆地区的煤炭资源开发已引起重金属污染问题,但目前有关镉污染风险评价的研究相对不足。本研究采用地质累积指数法、潜在生态危害指数法、美国环保局(US EPA)健康风险评估方法和缓冲区分析方法,对准东红沙泉和北山煤矿土壤中镉的污染现状、生态风险水平和健康风险水平做了分析与评价。结果显示:1)研究区土壤镉含量普遍超过国家土壤环境质量Ⅱ级标准,处于重污染水平;2)研究区的镉污染具有极高生态风险;3)镉污染水平和生态风险系数具有明显空间性,它们在研究区的强度排序为堆煤场矿区生活区芨芨湖雀仁乡;4)手-口途径是最主要的健康风险暴露途径,所有人群中儿童暴露风险最高;5)准东煤矿区镉污染水平较高,但其非致癌水平和致癌水平均未超过风险限值;6)矿区周边0~30 km区域内属于健康风险高敏感区域。综上可知:准东地区煤矿开采引起了周边环境镉污染。镉污染对人类健康,特别是儿童的健康具有较高的暴露风险。当地镉污染虽未达到致病水平,但也应引起足够重视。  相似文献   

15.
Stream biological assessment reflects not just conventional water quality, but an environmental quality that represents the integrity of the stream ecosystem. In Britain, Australia and the United States, macroinvertebrate predictive models were built and applied to stream assessment by employing multivariate analysis. There were variations in these models, where adaptations were made for different regions, but the philosophy underlying the models was similar: employ site classification to predict expected assemblage. Taxon assemblage is predicted from reference groups with similar stream features; these resulting models are RIVPACS-style models. Because every site has to belong to one group in the classification process, each reference group might include some dissimilar sites, and their dissimilarity in taxon assemblage impaired the results of taxon predictions from these models. To avoid this limitation, this study employed a Region-of-Influence-style (ROI-style) modeling method, selecting only similar reference sites and allowing each site to build its own reference group.Three different Region-of-Influence selection schemes were applied to improve the macroinvertebrate predictive model in Maryland: the Assessment by Nearest Neighbour Analysis (ANNA), the Burn's Region of Influence (BROI), and the New Datum Region of Influence (NROI) predictive schemes. The prediction results from ANNA, BROI, and NROI were compared, and the reference selections of each predictive scheme were examined. The comparison showed no preference for the total number of reference sites used by either predictive scheme. The number of reference sites did not correlate to the quality of reference sites used and thus does not control the predictability. The ROI-style model in Maryland had better prediction performance than the RIVPACS-style models, and could improve the bioassessment of streams.  相似文献   

16.
晋西黄土区林草复合界面雨后土壤水分空间变异规律研究   总被引:1,自引:0,他引:1  
利用统计学方法对晋西黄土区林草复合系统界面上雨后表层(0~10 cm)、亚表层(10~20 cm)和20~40 cm土层土壤水分空间变异性进行研究。结果表明:草地、林地以及二者组成的林草界面的土壤水分含量、变异系数差别均不大,土壤水分含量随着深度的增加而减少,但土壤水分变异系数则相反;移动窗口法分析表明,林草界面对表层和亚表层的土壤水分影响范围均为4.0 m;草地土壤质量含水量的变异函数模型可以拟合成高斯模型,林地和林草界面则可以拟合球状模型,草地土壤水分总体空间异质性要大于林地和林草界面,草地土壤水分变异函数的平均变程为10.96 m,林草界面及林地土壤水分的平均变程分别为5.37 m和4.31 m。对于描述界面土壤水分分布情况,克立格制图直观性强,具有良好效果。  相似文献   

17.
The purpose of this study was to ascertain, through the use of an input-output model, the impact of air pollution control costs on income groups in the Philadelphia Region. The range of increases in consumption expenditure was found to be fairly narrow, with the middle-income group bearing the largest increase (2.9%) and the highest and lowest groups slightly lower increases (about 2%). This finding lends support to the proposition that all income groups would probably share the costs of control equally, which leads to a slightly regressive effect on income distribution. The sharing of the region's air quality costs by other areas was also analyzed.  相似文献   

18.
Evaluating the consequences and future of land protection requires broad temporal and spatial perspectives of ecological and cultural factors. We assessed the development of a system of protected areas comprising 37% of central Massachusetts in terms of changing rates and means of land protection. We compared protected areas to the surrounding matrix in terms of physical, biological, and historical features and used these results to raise issues concerning future planning. The rate, purpose, and means of land protection in the North Quabbin Region (168,312 ha) have been dynamic as a result of changes in cultural values and transformation of the landscape from predominantly agriculture to forest. Protected lands are managed by 25 federal and state agencies, private groups, and municipal departments and commissions and are physically and biologically typical of the regional landscape which results from (1) participation of diverse organizations with varied agendas; (2) predominance of large government acquisitions driven by landscape-scale criteria; and (3) absence of coordination among groups. The large area, relative homogeneity and largely undeveloped status of the North Quabbin Region suggest conservation goals distinct from those in the fragmented and extensively developed neighboring areas of the Connecticut River Valley and Cape Cod and Islands Region. Large tracts of forests, wetlands, and lakes in the North Quabbin Region provide (1) habitat for species requiring extensive, intact areas; (2) the opportunity to maintain broad-scale ecological processes; (3) connections to regional conservation areas; and (4) recreation. To realize the area's potential, a comprehensive plan must be based on a broad-scale perspective and historical understanding of the landscape.  相似文献   

19.
The Liupan Mountains are located in the southern Ningxia Hui Autonomous Region of China, that forms an important divide between landforms and biogeographic regions. The populated part of the Liupan Mountain Region has suffered tremendous ecological damage over time due to population pressure, excessive demand and inappropriate use of agricultural land resources. To present the relationship between land use/cover change and spatio-temporal variation of soil erosion, data sets of land use between the late 1980s and 2000 were obtained from Landsat Thematic Mapper (TM) imagery, and spatial models were used to characterize landscape and soil erosion conditions. Also, soil erosion in response to land use and land cover change were quantified and analyzed using data from geographical information systems and remote sensing. Soil erosion by water was the dominant mode of soil loss, while soil erosion by wind was only present on a relatively small area. The degree of soil erosion was classified into five severity classes: slight, light, moderate, severe, and very severe. Soil erosion in the Liupan Mountain Region increased between the late 1980s and 2000, both in terms of acreage and severity. Moderate, severe, and very severe eroded areas accounted for 54.86% of the total land area. The lightly eroded area decreased, while the moderately eroded area increased by 368817 ha (22%) followed by severe erosion with 146552 ha (8.8%), and very severe erosion by 97067.6 ha (5.8%). Soil loss on sloping cropland increased with slope gradients. About 90% of the cropland was located on slopes less than 15°. Most of the increase in soil erosion on cropland was due to conversion of steep slopes to cropland and degradation of grassland and increased activities. Soil erosion was severe on grassland with a moderate or low grass cover and on dry land. Human activities, cultivation on steep slopes, and overgrazing of pastures were the main reasons for the increase in erosion severity.  相似文献   

20.
The Partners in Flight North American Landbird Conservation Plan provided estimates of population sizes for 448 landbird species using a multiplicative model. Input parameters in this calculation included the area of state × Bird Conservation Region polygons, area-specific mean Breeding Bird Survey counts circa 1995, and adjustment factors for the distance over which species may presumably be correctly counted, the assumed pairing of singing males with non-singing females, and variability in the propensity of birds to sing over the course of the survey day. I assessed the sensitivity of this population calculation to changes in the input parameters. I assessed both local and global sensitivity of the model to changes in the parameters with Monte Carlo one-at-a-time simulations and the Fourier amplitude sensitivity test (FAST). Monte Carlo simulations were an estimate of local model sensitivity whereas FAST estimated global model sensitivity, accommodating the potential shared variance between model parameters. Monte Carlo simulations suggested population estimates were 39% more sensitive to changes in the detection distance adjustment than to the other parameters; the other parameters were nearly equal in their contribution to model sensitivity. Conversely, FAST analysis determined that each of the input variables aside from the pair adjustment provided roughly equal contributions to variability in population estimates. The most efficient means for improving continental population estimates for birds surveyed by the Breeding Bird Survey will be through increased scrutiny of the species-specific distance detection and time-of-day adjustments and improved understanding in the spatial and temporal variability in the mean Breeding Bird Survey count.  相似文献   

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