Molecular modeling in environmental science∗

Quantum mechanic computer models are often used in chemistry to predict properties of molecules and to simulate reaction pathways. Such models calculate bond lengths, bond angles, dihedral angles, the energy of the molecular‐orbitals (MO's), the dipole moment, the ionisation potential, and the heat of formation. These results lead to detailed information on electronic structures like bond orders, electronic charges and levels of frontier orbitals (HOMO, LUMO).

It is possible to calculate properties of ground state molecules as well as ionic and radicalic structures, or reaction intermediates and other compounds with very short lifetimes.

From the exact knowledge of electronic structure, frontier orbitals, and reaction intermediates it is possible to predict stability of chemicals in the environment but also of fictive chemicals, which are not yet synthesized. Some authors have shown that there are correlations between electronic structure and toxicity.

The most interesting models for environmental chemistry are semiempirical models, such as MINDO, MNDO or MOPAC. Theses programs are able to handle molecules with 30 and more heavy atoms (all elements without hydrogen), and it is possible to install them on main frame computers (CPU‐time several minutes to hours) and on personal computers, with coprocessors (CPU‐time several hours to a few days).

Normally the molecule is read in from a Z‐matrix (a matrix of polar coordinates of atoms connected in the molecule) and with symmetry data. Furthermore, programs are available which create a Z‐matrix from the molecular structure plotted on the screen with a mouse.     

国际标准产业分类体系的农、林、牧、渔业分类演化及启示

国际标准产业分类体系是目前国际上最有影响和权威的产业分类体系。深入了解国际标准产业分类体系中农、林、牧、渔业分类演化,对正确收集、处理和测算我国农、林、牧、渔业的指标以及国际间数据比较至关重要。论文首先详细地剖析国际标准产业分类体系的农、林、牧、渔业的分类演化,然后依据国际标准产业分类体系的最新变化,结合我国农、林、牧、渔业现状,为我国国民经济行业分类中农、林、牧、渔业的修改和调整提供建议。     

Pulmonary inflammation induced by office dust and the relation to 1 → 3-β-glucan using different extraction techniques

It is observed that 1?→?3-β-glucan, a major cell wall component of fungi, induces pulmonary inflammation. There is inconsistency in determining the correlation between the levels of glucan measured by current extraction methods and the respiratory inflammation observed in individuals or lab animals exposed to environmental dust samples. The glucan-specific limulus amebocyte lysate (G-LAL) method was used after extraction with dimethyl sulfoxide (DMSO) or sodium hydroxide (NaOH) to analyze the glucan content of office dust samples collected from a water-damaged building. C3HeB/FeJ mice, an endotoxin-sensitive strain, were treated with different dust samples (2.5?mg?kg^?1 body weight) or saline (vehicle control) by pharyngeal aspiration. At 1?day after aspiration, bronchoalveolar lavage (BAL) was performed, and lung inflammation and injury were assessed by measuring: (1) neutrophil (PMN) infiltration, (2) inflammatory cytokine (IL-6, IL-10, MCP-1, IFN-γ, TNF-α, and IL12-p70) levels, and (3) albumin and lactate dehydrogenase in recovered BAL fluid. Both DMSO and NaOH extraction increased the detection of glucan by approximately 20-fold compared to water extraction. However, only the DMSO extraction method showed a statistically significant positive correlation between 1?→?3-β-glucan and albumin levels, total numbers of BAL, polymorphonuclear leukocytes (PMNs) cells recovered, levels of TNF-α, MCP-1, and IL-6. In conclusion, 1?→?3-β-glucan is a potent inflammatory agent in dust samples and DMSO extraction for glucan analysis may prove useful in understanding the impact of environmental contamination by glucans on lung disease.     

Hazardous metals in animal manure and their changes from 1990 to 2010 in China

Contents and changes of some hazardous elements in 388 animal feed and manure samples collected in 2009–2010 from 194 animal farms in 10 provinces of China were determined. The concentrations of Cu, Zn, Cr, and Pb in animal manures were in the ranges of 10–1800, 50–6300, 0.1–340, and 1.0–310 mg kg^?1, with median concentrations of 200, 500, 15, and 11 mg kg^?1, respectively. As, Cd, and Hg were in ranges from undetectable to 280, undetectable to 10, and 0.01–2.5 mg kg^?1, respectively. The concentrations of Cu, Zn, and As were highest in the manure from pig, followed by the manure from poultry and dairy cows. From 1990 to 2010, Cu, Zn, As, Cd, and Cr contents in manure increased strongly, especially in pig and poultry manure. Most of the increases occurred before 2003 and then stabilized or decreased which reflects the extensive use of feed additives before 2003 and the gradual stabilization since then.     

The livestock production system in a village ecosystem in the Rawain Valley,Uttarakhand, Central Himalaya

Animals in the Himalayan region are reared basically to supplement the family income and sustain crop production, and constitute an important component of the rural economy of the region. Given the ecological importance of the livestock production system in terms of intrinsic values as a life support system for local people and a contribution towards sustainable agriculture through its role in the maintenance of soil fertility, the present study was conducted. This paper describes and assesses the current status of livestock production systems, monetary input/output, status of available forest resources, current level of pressure on the livestock production system and recommends strategies for sustainable development of a livestock production system in the Rawain Valley of Central Himalaya.     

Large carnivore hunting and the social license to hunt

The social license to operate framework considers how society grants or withholds informal permission for resource extractors to exploit publicly owned resources. We developed a modified model, which we refer to as the social license to hunt (SLH). In it we similarly consider hunters as operators, given that wildlife are legally considered public resources in North America and Europe. We applied the SLH model to examine the controversial hunting of large carnivores, which are frequently killed for trophies. Killing for trophies is widespread, but undertaken by a minority of hunters, and can pose threats to the SLH for trophy-seeking carnivore hunters and potentially beyond. Societal opposition to large carnivore hunting relates not only to conservation concerns but also to misalignment between killing for trophies and dominant public values and attitudes concerning the treatment of animals. We summarized cases related to the killing of grizzly bears (Ursus arctos), wolves (Canis lupus), and other large carnivores in Canada, the United States, and Europe to illustrate how opposition to large carnivore hunting, now expressed primarily on social media, can exert rapid and significant pressure on policy makers and politicians. Evidence of the potential for transformative change to wildlife management and conservation includes proposed and realized changes to legislation, business practice, and wildlife policy, including the banning of some large carnivore hunts. Given that policy is ultimately shaped by societal values and attitudes, research gaps include developing increased insight into public support of various hunting policies beyond that derived from monitoring of social media and public polling. Informed by increased evidence, the SLH model can provide a conceptual foundation for predicting the likelihood of transient versus enduring changes to wildlife conservation policy and practice for a wide variety of taxa and contexts.     

不同类型城市人工湿地底栖动物多样性的比较研究

在常州市范围内选取具有代表性的三大人工湿地,对其底栖动物多样性情况进行春秋两季的调查研究。结果显示：软件园秋季底栖动物各项生物多样性指标均高于春季,荆川公园和五星公园则呈现春季生物多样性状况优于秋季的状况。从总体上看,底栖动物的Shannon—Wiener多样性指数软件园〉荆川公园〉五星公园;Pielou均匀度指数荆川公园〉软件园〉五星公园;BI指数表现为五星公园〉荆川公园〉软件园。此外从调查结果来看,软体动物种类数、分布密度与水体的污染程度呈反向趋势,由此推断软体动物种类丰富程度可作为评价城市人工湿地水体受污染程度的重要指标。     

Environmental quality of mussel farms in the Vigo estuary: pollution by PAHs, origin and effects on reproduction

This work analyzes the influence of environmental and physiological parameters on PAHs accumulation in cultured mussels. Lipid content and reproductive stage are directly related with PAHs accumulation pattern. We observed a rapid accumulation and depuration of PAHs, mainly during periods of nutrients accumulation, spawns and gonadic restorations. Correlations between PAHs accumulation and physiological status indicate when mussels are more susceptible to adverse effects of these pollutants. A positive correlation between mutagenic congener’s accumulation and occurrence of gonadic neoplastic disorders is shown for the first time in mussels. Molecular indices were used to identify the origin of hydrocarbons accumulated by Mytilus, showing a chronic pyrolytic pollution and pollutant episodes by petrogenic sources and biomass combustion in the studied area. Multivariate analysis suggests the possibility of including physiological parameters of sentinel organisms in environmental biomonitoring programs, mainly in aquaculture areas, taking into account their two aspects: farms productivity and human food safety.     

集约化养殖畜禽粪便农用对土壤次生盐渍化的影响评估

针对畜禽粪便中盐分残留问题,在江苏省采集分析了180个粪便样品,通过基于GIS的空间分析与基于土壤盐分累积模型的模拟预测,评估了粪便农用对土壤次生盐渍化的潜在影响.结果表明,江苏省目前畜禽粪便中盐分含量较高,最高(以干粪计)达24.2 g·kg-1;南通、盐城、连云港等沿海地区与徐州、宿迁、淮安等徐淮地区为畜禽粪便农用造成土壤次生盐渍化的高风险区;施用畜禽粪便对露天种植的土壤次生盐渍化没有显著影响,而对温室土壤影响较大,在畜禽粪便盐分含量较高(以干粪计,24.2 g·kg-1),中、高施肥量条件下[以干粪计,65～100 t/(hm2·a)],施用纯有机肥2～8 a温室土壤盐分含量增加1.0～2.5 g·kg-1,土壤可达轻度、中度甚至强度盐渍化土程度.     

西南丘陵区保护性耕作下小麦农田土壤呼吸及影响因素分析

为了探讨保护性耕作对旱作农田土壤呼吸的影响,采用LI6400-09呼吸室在重庆北碚西南大学试验农场对平作(T)、垄作(R)、平作+覆盖(TS)、垄作+覆盖(RS)这4种处理下的西南紫色土丘陵区小麦/玉米/大豆套作体系中小麦作物生长季节的土壤呼吸及其水热生物因子进行了测定和分析.结果表明,小麦生殖生长阶段农田土壤呼吸速率变化范围为1.100～2.508μmol.(m2.s)-1,各处理的土壤呼吸速率差异显著,表现为RS>R>TS>T.各处理10 cm土层的土壤温度表现为T>R>TS>RS.土壤呼吸与土壤温度的关系符合指数函数,Q10值分别为1.25、1.20、1.31和1.26.5 cm土层的土壤含水量高低排序为TS>RS>T>R.土壤水分与土壤呼吸以抛物线曲线拟合最好,说明存在土壤呼吸最强的土壤含水量点,本研究得出小麦生殖生长阶段在土壤含水量的响应阈值为14.80%～17.47%.土壤动物中优势类群为弹尾目和螨目,与土壤呼吸存在一定相关性,对照处理和垄作下相关性高,而秸秆覆盖的处理土壤呼吸与土壤动物没有明显的相关性.