QSPR prediction of chromatographic retention times of pesticides: Partition and fractal indices

The high‐performance liquid‐chromatographic retentions of red‐wine pesticide residues are modeled by structure–property relationships. The effect of different types of features is analyzed: geometric, lipophilic, etc. The properties are fractal dimensions, partition coefficient, etc., in linear and nonlinear correlation models. Biological plastic evolution is an evolutionary perspective conjugating the effect of acquired characters and relations that emerge among the principles of evolutionary indeterminacy, morphological determination and natural selection. It is applied to design the co‐ordination index that is used to characterize pesticide retentions. The parameters used to calculate the co‐ordination index are the molar formation enthalpy, molecular weight and surface area. The morphological and co‐ordination indices barely improve the correlations. The fractal dimension averaged for non?buried atoms, partition coefficient, etc. distinguishes the pesticide molecular structures. The structural and constituent classification is based on nonplanarity, and the number of cycles, and O, S, N and Cl atoms. Different behavior depends on the number of cycles.     

长江入海口北支沿海滩涂养殖区底泥重金属污染特征及趋势评价

对长江入海口北支沿海滩涂养殖区底泥重金属污染的总体水平进行调查,结果表明,滩涂养殖区底泥重金属含量满足海洋沉积物质量一类标准要求,污染程度属于安全Ⅰ级水平,重金属潜在生态危害属轻微级别,6种重金属潜在生态危害由大到小排序依次为Cd﹥Hg﹥Cu﹥Cr﹥Pb﹥As,2005年～2011年,底泥重金属污染程度均处于安全的Ⅰ级水平。     

实验室率定法测算长江南通段污染物降解系数

污染物降解系数是确定水环境容量的关键参数之一,本文采用实验室率定法,采集长江南通段的水样,分别于6℃、10℃、16℃、20℃室温下,在实验室内进行周期为20天的室内水质分析,根据室内水质分析结果,测算出不同温度下长江南通段"十二五"减排的约束性指标化学需氧量、氨氮的降解系数,并定性分析了长江水体中污染物本底浓度、可生化性、pH值等环境因子对污染物降解系数可能发生的影响。     

A comparison of octanol-water partitioning between organic chemicals and their metabolites in mammals

Bioaccumulation models take various elimination and uptake processes into account, estimating rates from chemical lipophilicity, expressed as the octanol-water partition ratio (K_ow). Here, we focussed on metabolism, which transforms parent compounds into usually more polar metabolites, thus enhancing elimination. The aim of this study was to quantify the change in lipophilicity of relevant organic pollutants undergoing various biotransformation reactions in mammals. We considered oxidation reactions catalyzed by three enzyme groups: cytochrome P450 (CYP), alcohol dehydrogenase (ADH), and aldehyde dehydrogenase (ALDH). Estimated log K_ow values of a selected dataset of parent compounds were compared with the log K_ow of their first metabolites. The log K_ow decreased by a factor that varies between 0 and −2, depending on the metabolic pathway. For reactions mediated by CYP, the decrease in K_ow was one order of magnitude for hydroxylated and epoxidated compounds and two orders of magnitude for dihydroxylated and sulphoxidated xenobiotics. On the other hand, no significant change in lipophilicity was observed for compounds N-hydroxylated by CYP and for alcohols and aldehydes metabolized by ADH and ALDH. These trends could be anticipated by the calculus method of log K_ow. Yet, they were validated using experimental log K_ow values, when available. These relationships estimate the extent to which the elimination of pollutants is increased by biotransformation. Thus, the quantification of the K_ow reduction can be considered as a first necessary step in an alternative approach to anticipate biotransformation rates, which are hard to estimate with existing methods.     

Altered toxicity of organic pollutants in water originated from simultaneous exposure to UV photolysis and CdSe/ZnS quantum dots

The paper reports unforeseen results of increased toxicity of water, subsequent to interactions between CdSe/ZnS quantum dots (QDs), phenol and toluene under UV irradiation. The consistent pattern of changes in measured toxicity (TU) was observed and correlated with degradation of phenol and/or toluene. Spearman rank coefficients (SRCs) for data pairs sum-parameters vs. TU were calculated. The highest correlation between toxicity and degradation by-products was observed for hydroquinone (0.86) and catechol (0.89). The presence of QDs in tested concentration range in the absence of UV has shown low toxicity and no interactions with phenol and/or toluene. The leak of constituent core and shell metal ions was observed. The minor differences in physical characteristics of tested QDs of the same chemical composition led to rather different degradation patterns of phenol and toluene, and the amount of leak of the metal ions as well.     

几种腐殖填料生物滤池COD去除效能比较研究

分别采用腐殖垃圾、泥炭、煤炭等腐殖填料及河沙构筑生物滤池,处理模拟废水,比较研究其COD去除效能及降解特征,为工艺填料改性提供理论依据。几种填料的扫描电镜分析图显示腐殖垃圾及泥炭以团聚体三维空间结构为主;煤炭与河沙表面粗糙程度较小,且主要由颗粒状物质构成。稀释平板涂布法分离出各生物滤池中发挥主要作用的微生物共3种,各系统菌落数量有差异,但种类相同。3种腐殖填料生物滤池在进水有机物浓度为500 mg/L及1000 mg/L时均有较理想的有机物去除效率。3种腐殖填料生物滤池中泥炭构筑的腐殖填料生物滤池有机物比降解速率最小,因而微生物比增长速率最小,微生物增长和自身氧化最易趋向于动态平衡,对应的饱和水力渗透系数最大,滤池最不易发生堵塞,最有利于腐殖填料生物滤池长期稳定运行,证明泥炭是一种优良的生物介质。     

中国区域创新能力差异变动实证分析

区域创新能力是决定区域经济发展水平和经济增长实力的关键,在建设"创新型国家"的战略背景下,各省市越来越注重区域创新能力的建设。区域创新能力作为一个动态的发展过程,其差异在不断变化,差异可能扩大也可能缩小,区域创新能力的差异性及随时间的波动性对政府相关管理部门的决策具有重要影响。本文以发明专利申请量和大中型工业企业新产品产值衡量区域创新能力,运用Theil系数模型测算了1990-2008年间我国发明专利申请量和大中型工业企业新产品产值的区域差异变动情况。结果发现:发明专利申请量区域差异变动呈现S型曲线;大中型工业企业新产品产值区域差异变动呈现近似倒U型曲线;区间差异和东部地区内部差异在总差异中占主导地位。在此基础上,本文进一步提出了缩小我国区域创新能力差异的针对性政策建议。     

河北省祖山风景区崩塌灾害特征与防治对策研究

以祖山为例,阐述了崩塌地质灾害的机理、特征和现状,并利用传递系数法对崩塌稳定性进行了计算和评价,采用削方卸载、修建抗崩塌挡土墙、构筑排水沟与格构等工程设施的防治对策及工程措施,取得了预期的效果。