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.     

DNA fragmentation,apoptosis and cell cycle arrest induced by sodium arsenite in cultured murine Sertoli cells: prevention by curcumin

Arsenic is a significant environmental concern worldwide, primarily due to geo physiochemical contamination of drinking water, and a major public health hazard in both developing and developed countries. The present study was aimed to investigate ameliorative effects of curcumin (Cur) against sodium arsenite (SA)-induced toxicity in cultured murine Sertoli cells. The cells were treated with SA (5 μM) and Cur (5 μg/ml and 10 μg/ml) alone or in combination for 12 hr. The SA treatment decreased cell viability, produced oxidative stress, and induced apoptosis as reflected by reactive oxygen species (ROS) generation, loss of mitochondrial transmembrane potential, DNA fragmentation, and apoptotic cells. Moreover, the SA-induced cell cycle arrest in the cells is characterized by a rise in the number of cells in the sub G1 phase of the cell cycle. The Cur was found to be effective in reversing all these arsenic (As)-induced cellular events. Data suggest that Cur modulates As-mediated oxidative stress, apoptosis, DNA fragmentation, and cell cycle arrest through suppression of excessive ROS generation. Evidence indicates that Cur may emerge as a useful protective agent against As-induced Sertoli cells toxicity by inhibiting As-induced damage in testes.     

太子河着生藻类群落结构空间分布特征

以辽宁省太子河流域为研究范例,调查了全流域内69个采样点的着生藻类群落和水环境理化特征,并且以着生藻类的群落结构为基础,对太子河流域的水生态系统类型区进行了划分. 结果表明,太子河流域着生藻类群落结构具有明显的空间异质性. CCA(典范对应分析)结果显示,驱动全流域着生藻类群落结构形成的水环境因子为电导率、ρ(TDS)(TDS为总溶解固体)和ρ(TN). 基于着生藻类的群落结构特征,将太子河流域划分为3个着生藻类类型区:第1分区为太子河上游的森林多水区,第2分区为中游低山丘陵森林区,第3分区为下游平原农业区. CCA结果还显示,显著影响第1分区、第2分区及第3分区的着生藻类群落结构的环境因子分别为ρ(NO₃--N)、ρ(TN)及ρ(总溶解固体)和硬度.      

Marine Organisms as Indicators of Heavy Metal Pollution-Experience from 16 Years of Monitoring at a Lead Zinc Mine in Greenland

In monitoring the impact of a lead-zinc mine in Greenland, species of fish, prawns, seaweed and mussels have been analysed for cadmium, copper, lead and zinc for several years. These metals have been released to the marine environment in significant amounts from the mining operation.     

Study of Fishes in the Chung-Kung Stream: Species Distribution and Organochlorine Pesticide Residues

Abstract

In this study, we investigated the potential for reductive dechlorination of 2,4-dichlorophenol (2,4-DCP), 2,4,6-trichlorophenol (2,4,6-TCP), and pentachlorophenol (PCP) by municipal sewage sludge adapted to 2,4-DCP at different concentrations. 2,4-DCP was completely dechlorinated within 4 weeks. After 18 weeks' incubation, 2,4,6-TCP was also completely dechlorinated and the residue of PCP was 0, 44.46, 51.96% at 0.5, 5, and 50 μg ml¹ respectively. the 2,4-DCP adapted communities initially removed the ortho-chlorine from PCP of 5.0, 50 μg ml¹, following an ortho < para < meta order of chlorine removal. Intermediate products were 3,4,5-TCP, 3,5-DCP, 3-CP (3-chlorophenol), phenol, benzoate and hexanoic acids, whereas PCP (0.5 μg ml¹) indicated a preference for meta-chlorine removal. the intermediate product of 2,4,6-TCP at three concentrations were 2,4-DCP, phenol, benzoate and hexanoic acid. These products were identified by GC-MASS spectrometry. the effects of supplements, including sodium citrate (0.08 mM), sodium pyruvate (0.18 mM), sodium sulphate (0.14 mM) had a direct stimulatory effect on the dechlorination of 2,4,6-TCP and PCP after treatment for 4 weeks, but dechlorination was inhibited after 8 weeks.     

Lupine calls to Texas poison control centers, 1998–2005

Many lupine species (Genus Lupinus) contain toxic compounds, although the amount of these substances varies by the plant part and species. This investigation described the epidemiology of 138 lupine exposures reported to Texas poison centers during 1998–2005. Almost 88% of the lupine exposure calls occurred in March and April, and 90% of the calls came from the central portions of the state. Sixty-one percent of the calls involved female patients, and 91% of the patients were age <6 years. The lupine exposure occurred at the patient's own residence in 79% of the cases. Of the reported lupine exposures, 93% were handled outside of health care facilities, and, of those cases with a known medical outcome, few moderate or major effects, and no deaths, were reported. The most frequently noted clinical effect among cases during 2000–2005 was vomiting, affecting 8% of the cases. In conclusion, most reported lupine exposures in Texas came from the central parts of the state, occurred in spring, and involved young children. Typical reported lupine exposures in Texas were not likely to have adverse outcomes.     

An approach for assessing the suitability of Ceriodaphnia rigaudii as an indigenous tropical toxicity test species

Although the selection criteria for toxicity test species are well-documented, they do not provide a clear approach for establishing the suitability of a species for regulatory testing. This study looks at the approach used to determine if Ceriodaphnia rigaudii, an indigenous tropical cladoceran species, may be designated as a suitable freshwater test species for regulatory testing in Trinidad and Tobago. The approach involved species identification, life cycle characterization, salinity tolerance, toxicological responses to standard chemicals, and comparative sensitivity evaluation with an established test species. The results showed that C. rigaudii (0.45 mm) was significantly smaller in size, had a shorter life cycle and matured faster than temperate cladoceran species such as Ceriodaphnia dubia and Daphnia magna (3–6 mm). Ceriodaphnia rigaudii has a life span of about 10–15 days and reached sexual maturity within 2 days, whereas D. magna had a life span of about 40–50 days and attained sexual maturity within 6–10 days. The LC₅₀ values for C. rigaudii were significantly less than D. magna for the six compounds tested. Interspecies correlation also showed a low positive correlation, suggesting that the sensitivities of both species were not similar for the compounds tested. The sensitivity factors of C. rigaudii and D. magna for the toxicants ranged 0.01–12.3, suggesting that C. rigaudii was more sensitive than D. magna. This study was useful in defining a stepwise approach to help establish C. rigaudii as an indigenous tropical toxicity test species in Trinidad.     

冀东铁矿2种恢复模式植被演替过程中群落结构及生物多样性比较研究

油松（Pinus tabulaeformis）耐低温、干旱和贫瘠,是我国北方温性针叶林中分布最广的森林群落,也是我国北方广大地区最主要的本土造林树种之一,火炬（Rhus typhina Linn.）根萌蘖力强,耐寒、耐旱、耐盐碱,是一种适应周围环境能力极强的外来引入种树种。采用空间代替时间的方法,以冀东铁矿不同年份种植的人工火炬林和人工油松林群落为研究对象,采用样方法进行调查取样,分析了2种恢复模式不同演替阶段群落结构的变化,群落动态,同时采用Pielou均匀度指数、Margalef丰富度指数、Shannon-Wiener多样性指数分析了物种多样性在群落演替过程中的动态变化,在此基础上,对比分析了2种恢复模式在生态效益方面的优劣。主要结果如下：1）短期来看,火炬可以迅速提高植被盖度,增加生物量,但是,长期来看,随着火炬的快速萌集繁殖和林分的郁闭,林下草本急剧减少,形成火炬单优群落,而不能形成稳定的顶级群落。2）短期来看,油松生长缓慢,其生态效益远小于火炬群落,但是油松群落经过11年的演替形成了乔-灌-草3层结构,群落结构逐渐完善。3）演替初期火炬群落优势种以猪毛蒿（Artemisia scoparia）、狗尾草（Setaria viridis）等耐干旱的植物为主,演替后期林下物种迅速减少以至大量消失;油松群落经过11年的恢复,群落草本层植物种数逐渐增大,从一年生先锋植物占优势过渡到以白羊草（Bothriochloa ischaemun）和硬质早熟禾（Poa sphondylodes）为建群种,并出现了黄刺玫（Rosa xanthina）和胡枝子（Lespedeza bicolor）等多年生灌木。4）演替初期Margalef丰富度指数、Pielou均匀度指数和Shannon-Wiener指数表现为：火炬群落﹥油松群落,演替后期则相反,这主要是由群落内种间竞争关系和水热环境的差异造成。4）综合植物群落盖度、物种多样性和群落未来的演替趋势,火炬长期的生态效益远不及油松树种。     

地下水中Am的形态分布及影响因素

利用日本原子力学研究所于2010年9月提供的最新数据库,以北山的地下水为例,使用地球化学软件PHREEQC进行模拟.结果表明,结晶固体AmCO3OH.0.5H2O的溶解度很低,北山地下水中AmCO3＋占主导优势,其次为AmSiO（OH）23＋;Am在pH=4.5—5.8的条件下以Am3＋和AmSO4＋形态为主,在pH=5.8—8.3的条件下以AmCO3＋和AmSiO（OH）23＋为主,在pH=8.3—9.5的条件下以Am（CO3）2-为主;pH对Am存在形态影响很大,而pE对Am存在形态影响较小.CO2分压越大,水溶液中CO23-的摩尔浓度越低,使得Am（CO3）2-摩尔浓度降低,AmCO3＋与Am（CO3）2-摩尔浓度之和也降低,而Am3＋、AmHCO23＋和AmSO4＋的摩尔浓度升高.     

应用物种敏感性分布法分析太湖及天目湖水体的生态风险

采用物种敏感性分布法(SSDs法),应用水生生物急性和慢性毒性数据计算了31种污染物在水中和其中疏水物质在沉积物中的预测无效应浓度(PNECwater和PNECsed),通过收集以往报道的16种污染物在太湖和天目湖的环境浓度,用商值法求得物质的风险商并进行排序.结果发现:蒽、菲、萘、荧蒽、阿特拉津和马拉硫磷在太湖的梅梁湾和五里湖具有很大的生态风险;毒死蜱、三丁基锡氧化物和环己锡虽无环境浓度报道但很有可能具有风险.