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.     

营口港辽宁腹地的关联效应分析

在对国内外港口腹地相互关联研究文献综述的基础上,采用灰色关联分析的定量方法对营口港与辽宁腹地2001--2009年的关联效应进行了分析。实证分析表明：港口港城动态关联效应总趋势逐渐增强,但具有明显的阶段性特征;营口港港口区域一体化进程在关联程度较强的基础上不断强化;营口港辽宁腹地关联发展效应演化具有明显的波动性;自然条件与区位、区域设施与交通、经济水平与社会条件是影响营口港辽宁腹地关联度演化的主要因素。为了促进营口港辽宁腹地经济的快速发展,分别从辽宁腹地、营口城市角度提出相关发展建议：进一步加强政府的政策支持;充分利用自主发展和区域合作推进区域发展;集中发展现代服务业,拓展集装箱业务。     

System Dynamics to Sustainable Water Resources Management in the Eastern Snake Plain Aquifer Under Water Supply Uncertainty1

Abstract: Water supply uncertainty continues to threaten the reliability of regional water resources in the western United States. Climate variability and water dispute potentials induce water managers to develop proactive adaptive management strategies to mitigate future hydroclimate impacts. The Eastern Snake Plain Aquifer in the state of Idaho is also facing these challenges in the sense that population growth and economic development strongly depend on reliable water resources from underground storage. Drought and subsequent water conflict often drive scientific research and political agendas because water resources availability and aquifer management for a sustainable rural economy are of great interest. In this study, a system dynamics approach is applied to address dynamically complex problems with management of the aquifer and associated surface‐water and groundwater interactions. Recharge and discharge dynamics within the aquifer system are coded in an environmental modeling framework to identify long‐term behavior of aquifer responses to uncertain future hydrological variability. The research shows that the system dynamics approach is a promising modeling tool to develop sustainable water resources planning and management in a collaborative decision‐making framework and also to provide useful insights and alternative opportunities for operational management, policy support, and participatory strategic planning to mitigate future hydroclimate impacts in human dimensions.     

The structure of the fire fighting foam surfactant Forafac®1157 and its biological and photolytic transformation products

For several decades, perfluorooctane sulfonate (PFOS) has widely been used as a fluorinated surfactant in aqueous film forming foams used as hydrocarbon fuel fire extinguishers. Due to concerns regarding its environmental persistence and toxicological effects, PFOS has recently been replaced by novel fluorinated surfactants such as Forafac®1157, developed by the DuPont company. The major component of Forafac®1157 is a 6:2 fluorotelomer sulfonamide alkylbetaine (6:2 FTAB), and a link between the trade name and the exact chemical structure is presented here to the scientific community for the first time. In the present work, the structure of the 6:2 FTAB was elucidated by ¹H, ¹³C and ¹⁹F nuclear magnetic resonance spectroscopy and high-resolution mass spectrometry. Moreover, its major metabolites from blue mussel (Mytilus edulis) and turbot (Scophthalmus maximus) and its photolytic transformation products were identified. Contrary to what has earlier been observed for PFOS, the 6:2 FTAB was extensively metabolized by blue mussel and turbot exposed to Forafac®1157. The major metabolite was a deacetylated betaine species, from which mono- and di-demethylated metabolites also were formed. Another abundant metabolite was the 6:2 fluorotelomer sulfonamide. In another experiment, Forafac®1157 was subjected to UV-light induced photolysis. The experimental conditions aimed to simulate Arctic conditions and the deacetylated species was again the primary transformation product of 6:2 FTAB. A 6:2 fluorotelomer sulfonamide was also formed along with a non-identified transformation product. The environmental presence of most of the metabolites and transformation products was qualitatively demonstrated by analysis of soil samples taken in close proximity to an airport fire training facility.     

钙基脱硫剂孔隙中SO2气体非线性扩散的研究

以动态生成的CaO孔隙网络为骨架,按照不退行随机行走模型（NRRW）,模拟气体分子在CaO孔隙中的扩散过程,计算了SO2分子的扩散系数和行走维数,并在SO2非线性扩散反应方程基础上,分析了CaO颗粒孔隙中SO2浓度的分布特性。     

河南省旅游—经济发展类型及其开发战略

以河南省18个地市旅游与经济统计数据为样本,运用典型相关模型探讨旅游与区域经济发展之间的关系。第一典型变量揭示旅游产业发展有利于区域经济发展与对外开放;第二典型变量显示旅游发展能够促进工业化、拉动消费与固定资产投资。依据典型方程得分,划分为旅游与经济发达地区、较发达地区、一般地区等三种类型,并提出旅游发展策略。     

昆明市污水排水系统产甲烷规律的模拟实验研究

通过对昆明市餐饮和居民生活污水厌氧模拟实验研究,初步探讨生活污水中CH4的产生规律,实验结果表明,在自然条件下,餐饮和居民生活污水中产生的甲烷浓度最大值分别为1.63 mg/L和3.82 mg/L。并且将COD、硫酸盐、硫化物、TN的浓度变化与甲烷浓度变化进行Pearson简单相关性分析,结果表明,1/COD、COD/硫酸盐和1/TN与甲烷在置信度为0.01时极显著相关,硫化物与甲烷在置信度为0.05时不相关;COD、硫酸盐和TN浓度的变化对生活污水中甲烷的产生起关键性作用。对居民生活污水中甲烷产生规律进行温度和pH控制分析研究,实验结果表明,生活污水在25~30℃时,24 h内甲烷产生量最大值为8.6494 mg/L,明显大于其他温度段的甲烷产生量;在pH为7~8之间时,甲烷的产生量在24 h内达到的最大值为3.0477 mg/L,明显高于其他pH控制段的甲烷产生量。     

化学沉淀法强化常规工艺应急去除水中的镉

在常规工艺基础上,通过投加氢氧化钠,实验进行了应急去除重金属镉的研究。实验结果表明,该方法能有效去除饮用水水源的镉,效果稳定,可进行应急处理。对pH、镉初始浓度和混凝剂投加量3个影响因素的灰色关联分析表明,3个因素对镉去除效果影响的大小排序为:滤后水pH>混凝剂投加量>镉初始浓度。在水源镉突发污染时,在原有常规水处理工艺基础上,通过控制滤后水pH可实现对重金属镉的去除,pH的控制值与水源水质有关。     

河流近域土地利用格局与水质相关性分析——以巢湖流域为例

以河流近域土地利用构成与水环境质量间定量关系为研究对象,基于巢湖流域40个水质监测断面和320个河流近域作用区,运用GIS空间分析功能计算不同尺度作用区内土地利用构成,借助相关分析、冗余分析(RDA)等数理统计手段,分析土地利用构成与水质指数间的相关关系;并分析和比较了流域内山区和平原地区土地利用构成与水质之间关系。结果表明,巢湖流域近河道地区土地利用构成对各水质指数有重要影响,且受地形因素影响。其中,建设用地对河流水质恶化具有明显作用;河流沿岸林地布局能显著改善水质,尤其是对氨氮和高锰酸盐指数敏感;耕地面积变化与水质相关性不显著。RDA冗余分析证实了不同尺度下的土地利用类型对水环境影响具有尺度效应。研究成果对巢湖流域水环境管理具有重要的实际指导意义,并为同类研究提供借鉴