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.     

基于条分模式的边坡可靠度近似计算方法

通过对边坡稳定分析方法中的条分理论和响应面法的研究,针对边坡可靠性计算往往没有明确的解析表达式,以及稳定性系数计算方法和响应面法(RSM)的特点,将响应面法中的有限元数值模拟以条分模式中的稳定性系数隐式方程的迭代计算方法代替,建立了条分模式下的边坡可靠性计算的极限状态方程,从而形成了一种新的边坡稳定可靠性响应面分析方法。本文提出的改进的响应面法原理简单,计算效率较高并具有一定的精度,适用于对边坡可靠度的近似计算。     

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。     

基于灰色模糊理论的流域水电规划环境影响综合评价

结合模糊优选理论和灰色关联分析方法,提出灰色模糊综合评价法,该方法将灰色关联分析作为优属度确定的隶属度计算方法;提出理想环境序列建立遵循的原则,引入梯形模糊数实现定性指标量化并采用变异系数法确定评价指标权重.应用灰色模糊综合评价法对黄河流域河段水电规划的高坝方案和多级开发方案进行了比选研究,计算了两个方案的优属度及其开发性因子、稳定性因子、保护性因子、经济活力因子、社会可接受因子、环境风险因子等6个指标层优属度,结果表明,多级开发方案总体优于高坝方案;多级开发方案的保护性远好于高坝开发方案,而高坝方案的开发性略好于多级开发方案,稳定性、经济活力、社会可接受、环境风险等因子两种方案比较接近.评价结果与流域实际情况比较符合,证明该方法是一种有效的方法.     

江苏省沿江开发区空间分工、制造业集聚与转移

基于新经济地理学相关理论，针对江苏省沿江开发战略实施以后，制造业空间可能存在的变动，在整理和分析调查问卷资料的基础上，选择专业化指数和基尼系数2种方法来定量分析江苏省21个沿江省级以上开发区空间分工、制造业集聚和转移态势。结果表明：（1）2002~2006年江南沿江开发区通过向江北沿江开发区转移部分传统产业，逐渐形成了江南沿江技术/资本密集型制造业“中心”和江北沿江劳动密集型制造业“外围”的空间分工格局；（2）江南沿江开发区内部、江北沿江开发区内部尚未形成良好的分工关系；（3）受开发区发展阶段、区域产业政策、本地化资源供给和市场需求等因素影响，并未发现理论预期的普遍存在的产业集聚现象，仅纺织服装、石化、电力、塑料橡胶等产业呈现集中趋势.     

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.     

Parental phenols exposure and spontaneous abortion in Chinese population residing in the middle and lower reaches of the Yangtze River

Widespread use of phenols has led to ubiquitous exposure to phenols. In experimental animals, phenols increased resorptions, reduced live litter size and fetal body weights. However, there are limited epidemiological evidences of the relationships between exposure to phenols and pregnancy outcomes. We evaluated the associations between parental urinary levels of various phenols and spontaneous abortion in a Chinese population residing in the middle and lower reaches of the Yangtze River. A case-control study was conducted that included 70 case couples with medically unexplained spontaneous abortion and 180 control couples who did not have a history of spontaneous abortion and had at least one living child. Both parental urinary phenols were measured by ultra-high performance liquid chromatography-tandem mass spectrometry including bisphenol A (BPA), benzophenone-3 (BP-3), 2,3,4-trichlorophenol (2,3,4-TCP), pentachlorophenol (PCP), 4-n-octylphenol (4-n-OP) and 4-n-nonylphenol (4-n-NP). Compared with the low exposure group, there was an increased risk of spontaneous abortion with high paternal urinary PCP concentration [odds ratio (OR) = 2.09, 95% Confidence Interval (CI), 1.05–4.14], and maternal exposure to 4-n-OP and alkylphenol(s) also significantly increased the risk of spontaneous abortion (OR = 2.21, 95% CI, 1.02–4.80; OR = 2.81, 95% CI, 1.39–5.65, respectively). Our study firstly provides the evidence that paternal PCP exposure, maternal 4-n-OP and alkylphenol(s) exposure are associated with spontaneous abortion in humans.     

构建湘江流域生态补偿机制的探讨

本文以湘江水质和水文数据为基础,首次结合各地市社会经济发展情况,引入补偿标准系数,以湘江流域所在区域为例进行生态补偿资金测算,提出湘江流域生态补偿机制构建初步设想和存在的主要问题,以期为湘江流域水资源保护提供指导,最终实现湘江流域区域共赢。     

Radionuclide transfer to animal products: revised recommended transfer coefficient values

A compilation has been undertaken of data which can be used to derive animal product transfer coefficients for radionuclides, including an extensive review of Russian language information. The resultant database has been used to provide recommended transfer coefficient values for a range of radionuclides to (i) cow, sheep and goat milk, (ii) meat (muscle) of cattle, sheep, goats, pigs and poultry and (iii) eggs. The values are used in a new IAEA handbook on transfer parameters which replaces that referred to as ‘TRS 364’. The paper outlines the approaches and procedures used to identify and collate data, and assumptions used. There are notable differences between the TRS 364 ‘expected’ values and the recommended values in the revised Handbook from the new database. Of the recommended values, three milk values are at least an order of magnitude higher than the TRS 364 values (Cr, Pu (cow) Pu (sheep)) and one milk value is lower (Ni (cow)). For meat, four values (Am, Cd, Sb (beef) I (pork)) are at least an order of magnitude higher than the TRS 364 values and eight values are at least an order of magnitude lower (Ru, Pu (beef), Ru, Sr, Zn (sheep), Ru, Sr (pork), Mn (poultry)). Many data gaps remain.