醇酚类化合物毒性的QSAR研究

化合物毒性与描述符通常呈现为非线性关系,量子化学计算的化合物分子描述符中包含诸多无关特征与冗余特征.最大相关最小冗余(m RMR)是应用较广泛的特征选择方法,但当前的m RMR对连续型因变量不适用,且存在相关性测度与冗余性测度不可比的缺陷.定量构效关系(QSAR)研究中因变量(毒性)与自变量(描述符)多为连续型变量,本文以非线性的距离相关系数(d Cor)取代线性的Pearson相关系数(R),在非线性条件下实现了相关性测度与冗余性测度可比,由此提出了新的特征选择方法 m RMR-d Cor.3个醇酚类化合物毒性QSAR数据集的分析表明,基于m RMR-d Cor选择特征的支持向量回归(SVR)模型独立预测Q2分别为0.954、0.941、0.981,明显优于参比模型与文献报道,m RMR-d Cor选择的多数保留分子描述符得到文献报道支持.m RMR-d Cor在化合物QSAR、定量构质关系等研究中有广泛应用前景.     

Repeated batch and continuous degradation of chlorpyrifos by Pseudomonas putida

The present study was undertaken with the objective of studying repeated batch and continuous degradation of chlorpyrifos (O,O-diethyl O-3,5,6-trichloropyridin-2-yl phosphorothioate) using Ca-alginate immobilized cells of Pseudomonas putida isolated from an agricultural soil, and to study the genes and enzymes involved in degradation. The study was carried out to reduce the toxicity of chlorpyrifos by degrading it to less toxic metabolites. Long-term stability of pesticide degradation was studied during repeated batch degradation of chlorpyrifos, which was carried out over a period of 50 days. Immobilized cells were able to show 65% degradation of chlorpyrifos at the end of the 50th cycle with a cell leakage of 112 × 10³ cfu mL^?1. During continuous treatment, 100% degradation was observed at 100 mL h^?1 flow rate with 2% chlorpyrifos, and with 10% concentration of chlorpyrifos 98% and 80% degradation was recorded at 20 mL h^?1 and 100 mL h^?1 flow rate respectively. The products of degradation detected by liquid chromatography–mass spectrometry analysis were 3,5,6-trichloro-2-pyridinol and chlorpyrifos oxon. Plasmid curing experiments with ethidium bromide indicated that genes responsible for the degradation of chlorpyrifos are present on the chromosome and not on the plasmid. The results of Polymerase chain reaction indicate that a ~890-bp product expected for mpd gene was present in Ps. putida. Enzymatic degradation studies indicated that the enzymes involved in the degradation of chlorpyrifos are membrane-bound. The study indicates that immobilized cells of Ps. putida have the potential to be used in bioremediation of water contaminated with chlorpyrifos.     

现代系统安全观点分析及分层安全模型研究*

为适应系统复杂性的提高和智能科学及数据技术的涌现，分析现代系统安全观点，并提出系统的分层安全模型，以应对系统安全及可靠性面临的质疑和变革。根据Leveson提出的学术观点，提出分层的系统安全模型。通过论述7个系统安全研究的新观点，提出系统安全的层级结构，分为社会层、系统层、技术层和运行层；建立系统安全的虫洞模型；结果表明:通过该方法可得到系统故障过程区划图和故障过程有向图，同时空间故障树理论也可用于该模型的定量计算。     

基于随机Petri网的平交道口建模及事故率分析

基于公路道口使用者的违规进入及违规人数比例是道口发生事故的主要原因为背景,分析道口使用者违规进入道口前的平均等待时间及违规比例,列车在各个区段的时间特性与道口事故率之间的定量关系。采用随机Petri网基于道口公路使用者、道口铁路列车的经过道口过程、道口安全防护系统功能及三者之间的相关性进行建模及事故率分析。根据模型的仿真表明:当列车由道口传感器区进入接近区的时间和由接近区进入道口的时间由随机值变为固定值时,道口事故率大大降低;公路使用者在违规进入道口前,等待某个时间后进入道口发生事故的风险最大。当列车由接近区进入道口的时间为随机值时,公路使用者的违规比例增加会明显加大事故率。     

清洁生产定量评价方法及其应用

本文运用专家调查打分法，以承德帝贤兴业造纸项目为例，初步分析了清洁生产量化评价的方法在建设项目环境影响评价中的应用。     

Effect of Information Availability on Assessment and Designation of Species at Risk

Abstract: Information required to evaluate the extent to which species are at risk of extinction is usually limited and characterized as highly uncertain. In this context, we define information availability as the presence or absence of information used to determine the value of an ecological variable. We examined which of three hypothetical approaches best matched how levels of risk are assigned to species: (1) precautionary approach in which analysts designate levels of risk regardless of the amount of information available, (2) worst‐case approach in which analysts assign the maximum level of risk possible from the criteria, and (3) insurance approach in which analysts assign poorly known species to a high‐risk category when little information is available. We used the quantitative assessment criteria of the Committee on the Status of Endangered Wildlife in Canada (COSEWIC) as a case study. We created a binary (0/1) matrix of all 2.4192 × 10⁷ logical combinations of available information for the 14 ecological variables included in the quantitative criteria. We processed each combination of information availability represented in the matrix with a computer algorithm designed to emulate COSEWIC decision‐making rules. Low information availability was associated with a relatively high frequency of not being able to assign a candidate taxon to a risk category, which does not follow the precautionary principle. Information availability and the level of risk assigned to species were directly related, which is associated with the worst‐case approach, and counter to the insurance approach. Our results suggest that information availability can have a major effect on the level of risk assigned to a species. We recommend a conscious determination of whether such effects are desired, and we recommend the development of methods to explicitly characterize and incorporate information availability and other sources of uncertainty in decision‐making processes.     

水体冻结过程中荧光物质的迁移转化研究

本研究利用荧光区域积分法考察了在水体冻结过程中,溶解性有机物(DOM)组分中荧光物质的迁移转化.同时,利用XAD树脂,将DOM分为3个部分:疏水性有机酸(HPO-A)、过渡亲水性有机酸(TPI-A)和亲水性有机物(HPI).结果表明,在水体冻结过程中,HPO-A、TPI-A和HPI的DOC浓度在水相中逐渐增加,而在冰相中先减少后增加,并且这3种DOM组分在冰、水两相间的分配系数排序为:HPITPI-AHPOA.在水体冻结过程中,水相中HPO-A和HPI的总累计荧光强度(ΦT,n)值,以及冰相中3种DOM组分的总ΦT,n值随冻结时间的变化趋势均为先降低后升高.在水体冻结过程中,水相中3种DOM组分的类腐殖酸荧光峰发生蓝移.冻融作用导致HPO-A和HPI的荧光性降低.与HPO-A和HPI相比,TPI-A的荧光性受冻融作用的影响相对较小.此外,在4类荧光物质中,冻融作用对DOM组分中的类富里酸荧光物质和类腐殖酸荧光物质的影响较显著.     

颗粒物防护口罩适合因子的影响因素研究

为设计适合国人的防护口罩,利用定量适合性检验和人体头面部尺寸测量的方法,探索影响口罩适合因子(FF)的因素。对4种颗粒物防护口罩(3M8210,3M8210v,3M9332和3M9010)的FF进行检测;测量口罩佩戴者的形态面长、面宽、两耳屏间宽、两下颌角间宽、鼻高、鼻长、鼻宽和两耳屏点间颌下弧长等头面部尺寸数据;计算身体质量指数(BMI)。探讨头面部尺寸、BMI、性别及口罩型号对FF的影响。研究表明:显著影响口罩FF的因素是头面部尺寸和口罩型号,其余因素对FF无显著影响;设计防护口罩应考虑我国人群头面部尺寸特点。     

济南城市热岛动态变化遥感定量监测及其驱动因素分析研究

城市热岛是城市发展过程中遇到的难题,对人居环境造成较大影响.定量分析研究城市时空演变特征,探究热岛驱动因素,有助于为城市热岛动态变化分析提供技术支撑.论文以济南市为研究对象,采用2000年-2009年间7-8月份MODIS LST数据,分析10年间热岛变化特征.结果表明,10年间,济南城区温度明显高于郊区,热岛效应显著,并且,热核区、特高温区等区域呈现周期性扩张与收缩规律;通过提取2000年及2009年济南市人工表面与植被面积,发现2009年比2000年人工表面面积扩张33.33％,植被减少6.76％,且人工表面扩张与植被减少的区域大部分重合,这对城市热岛形成产生了一定促进作用.另一方面,通过统计分析2000年与2009年人口数量、机动车保有量、烟尘排放量数据,分析济南城市热岛驱动因素,结合城市规划建设,为缓解济南城市热岛提出参考性建议.     

体育赛场人群疏散过程滞留人数定量模型研究

体育赛场历史事故统计分析表明,出口堵塞为导致人群拥挤踩踏事故发生的主要原因.滞留人群是疏散过程最常见的一种人流形式,同时也是拥挤踩踏事故风险的主要承载体.基于人群流量与人群密度关系建立了体育赛场时间维变量的滞留人数定量模型.体育赛场看台不同宽度出口人群疏散计算结果表明,滞留人数不仅对人群疏散时间有直接影响,而且与事故发生概率之间存在一定的关系.该模型可用于指导体育赛场出口设计,疏散路线选择及应急预案的编制等.