酚类化合物分子连接性指数与毒性

运用分子连接性指数(MCI)对部分酚类化合物的毒性进行了回归分析.以三阶价MCI(0Xv、1Xv、2Xv)为自变量,毒性指标为响应量,对比分析了酚类化合物对小鼠、发光菌和翻车鱼的毒性.结果显示,MCI对毒性的拟合总体较好,可用于对酚类化合物毒性的初步预测,但对小鼠的毒性显示化合物的专性毒性,拟合效果较差.变量的筛选采用向后筛选策略,结果表明,对于翻车鱼和发光菌,虽然自变量数减少,但方程拟合仍然很好.研究结果对于运用MCI研究化合物毒性具有一定的参考价值.     

用分子连接性指数预测苯衍生物发光菌EC_(50)

从文献中收集了101种取代苯对发光菌的EC50,筛选出90种取代苯为样本集并计算了其价键分子连接性指数。按照2∶1将样本集随机分为训练集和预测集,用逐步回归建立了分子连接性指数对取代苯类的发光菌毒性EC50的QSAR方程(R2=0.874,S=0.224)。Jackknife检验结果表明方程具有较好的稳健性,预测集检验证明方程具有较好的预测能力。     

不同方法对联合毒性作用的评价

采用毒性单位法(M)、相加指数法(AI)、混合毒性指数法(MTI)、相似性参数法(λ)和等效线图法评价二元混合物的联合毒性，并分析了各方法的优缺点，同时对混合毒性指数法中M0的计算进行了修正。     

基于GCM_CB模型的土壤重金属污染评价

灰色聚类法已经运用于土壤重金属污染评价中,然而此法在确定聚类权重时仅考虑重金属浓度,忽略了衡量重金属毒性强弱的重要指标生物毒性指数。为了更客观和准确地反映土壤重金属的污染程度,将生物毒性指数引入到聚类指标权重中,构建GCM_CB(grey clustering method_concentration and biotoxicity)土壤重金属污染评价模型。通过对华东某地区的10个区域土壤重金属污染进行分析评价,并与常用评价方法对比研究,表明:其多数样点的评价结果基本一致,但针对样品4和样品9中的元素Hg,因其强毒性,使得评价等级由I级定为II级,从而提高了评价方法的灵敏度,更加符合该区域的实际土壤污染情况。     

等浓度配比法研究苯酚、硝基苯和间硝基苯胺对发光菌的联合毒性作用

分别测定了苯酚、硝基苯和间硝基苯胺对发光菌的单一毒性,以及等浓度配比和等毒性配比的二元及三元混合体系的联合毒性,采用相加指数法对其联合效应进行了评价。结果表明,等浓度比和等毒性比混合体系的联合作用结果一致:苯酚+间硝基苯胺二元体系为协同作用,其他各体系为相加作用。为简化联合毒性实验方法,建议在研究相关系列化合物的联合毒性作用机制中,可采用等浓度配比方法。     

含氮杂环化合物吡啶的缺氧降解和毒性削减研究

运用摇瓶试验,研究了含氮杂环化合物吡啶的缺氧降解情况、毒性削减规律以及它们之间的关系。结果表明,在吡啶缺氧降解过程中,有利于废水毒性削减的C／N比为8左右;废水中主要致毒物质为吡啶和亚硝酸盐,且亚硝酸盐的毒性大于吡啶的毒性,两者的联合为毒性相加作用;在整个吡啶降解过程中,废水毒性与吡啶降解和亚硝酸盐的产生有着直接联系,毒性削减时间长短与吡啶初始浓度有关。     

等浓度配比法研究苯酚、硝基苯和问硝基苯胺对发光菌的联合毒性作用

分别测定了苯酚、硝基苯和间硝基苯胺对发光菌的单一毒性，以及等浓度配比和等毒性配比的二元及三元混合体系的联合毒性，采用相加指数法对其联合效应进行了评价。结果表明，等浓度比和等毒性比混合体系的联合作用结果一致：苯酚＋间硝基苯胺二元体系为协同作用，其他各体系为相加作用。为简化联合毒性实验方法，建议在研究相关系列化合物的联合毒性作用机制中，可采用等浓度配比方法。     

2,6-二硝基甲苯与4-硝基甲苯对虹鳉鱼的联合毒性

以虹锵鱼(Poecilia reticulata)为试验材料,进行了2．6-二硝基甲苯(2,6-DNT)与4-硝基甲苯(4-NT)的急性毒性和联合毒性研究。采用Marking相加指数法(AI)及相似性参数(λ)对联合毒性做出评价。两种评价方法得出一致的结论：在等毒性配比的条件下,两者为协同作用。     

邻苯二甲酸酯类化合物土壤吸附系数的测定及相关性研究

研究测定了邻苯二甲酸二甲酯（ＤＭＰ）、二乙酯（ＤＥＰ）、二丙酯（ＤＰＰ）、二丁酯（ＤＢＰ）、丁基苄基酯（ＢＢＰ）和二异辛酯（ＤＥＨＰ）等６种化合物土壤吸附系数Ｋｏｃ，并研究了Ｋｏｃ与正辛醇一水分配系数Ｋｏｗ、水溶解度Ｓ之间的相关性，建立了相关方程式。     

贵阳南部近郊蔬菜重金属污染状况及健康风险评估

于贵阳花溪区蔬菜种植基地及零星菜地采集叶菜类、茎菜类和果菜类样品及对应土壤样品,测定土壤与蔬菜样品中Zn、Cd、Pb和Cu含量,分析土壤理化性质、土壤重金属全量、有效态含量与蔬菜中重金属含量之间的关系,通过污染指数和暴露风险健康评估指数分析城郊蔬菜中重金属污染状况以及摄入人群的健康风险。结果表明:部分菜地土壤样品Zn、Cu含量超出农用地土壤污染风险筛选值,超标率分别为8.82%、11.76%;蔬菜中重金属含量主要取决于土壤重金属有效态含量;研究区蔬菜均处于清洁水平,但有8.82%的蔬菜样品Pb处于Ⅱ级警戒值,且均为叶菜;Pb是叶菜类暴露健康风险的主要元素,而Cu是茎菜类与果菜类暴露健康风险的重要元素;蔬菜重金属对儿童和成人的危害指数均小于1.0,表明食用该地区的蔬菜不会对人体健康产生不良影响。     

Phthalate ester speciation in estuarine water, suspended particulates and sediments

Following earlier work (Al-Omran & Preston, 1987) in which phthalate ester speciation was examined in laboratory studies, the present paper describes the results of an attempt to validate the results by field measurements in the River Mersey Estuary, Liverpool, UK. Samples of water, suspended solids and sediments were analysed for their phthalate ester content. Solid samples were also analysed for their carbon, organic carbon and lipid content. A comparison of the field and laboratory results confirms the association between diethylhexyl phthalate and small particles and shows that other phthalates tend to be associated with relatively coarse, lipid-rich particles. Partition coefficients between dissolved phthalate esters and suspended particles are calculated and compared with other laboratory studies.     

Designing green plasticizers: influence of molecular geometry on biodegradation and plasticization properties

The plasticizer di (2-ethylhexyl) phthalate (DEHP) and its metabolites are considered ubiquitous contaminants, which have a range of implications on the environment and human health. This work considered several alternative compounds with structural features similar to DEHP. This added to the understanding of why DEHP is so poorly biodegraded once it enters the environment. These alternative compounds were based on 2-ethylhexyl diesters of maleic acid (cis-isomer), fumaric acid (trans-isomer) and succinic acid (saturated analogue). The rates of biodegradation by the common soil bacterium Rhodococcus rhodocrous were shown to be dependent on the structure of the central unit derived from the diacid used to make the ester. The diacid components of DEHP and the maleate both had a cis orientation and they were the two that were slow to biodegrade. Plasticizing properties were also compared and, because the ester of the saturated succinic acid was degraded quickly and also had good plasticizing properties, it was concluded that the succinic esters of straight chain alcohols would make the best green plasticizers. The maleate ester had excellent plasticizing properties but this is mitigated by a significant resistance to biodegradation.     

Spirotox--a new tool for testing the toxicity of volatile compounds.

A new method for estimating the toxicity of volatile compounds was developed. The test was carried out in the disposable polystyrene multiwells. After the organisms, protozoa Spirostomum ambiguum, were added to the wells, microplate was tightly closed using silicone grease and polyethylene film. The toxicities of 21 organic compounds were estimated. No control mortality was observed in all cases. Transparent PE film enabled good observation of test response. The toxicity of tested compounds varied over 4 orders of magnitude. Deformations were 2-4 more sensitive toxic response then lethality. The toxicity of tested compounds in Spirotox test correlates well with the log Kow and toxicity results from other bioassays: Microtox, D. magna and T. pyriformis.     

A study on emission performance of a diesel engine fueled with five typical methyl ester biodiesels

As an alternative and renewable fuel, biodiesel can effectively reduce diesel engine emissions, especially particulate matter and dry soot. However, the biodiesel effects on emissions may vary as the source fuel changes. In this paper, the performance of five methyl esters with different sources was studied: cottonseed methyl ester (CME), soybean methyl ester (SME), rapeseed methyl ester (RME), palm oil methyl ester (PME) and waste cooking oil methyl ester (WME). Total particulate matter (PM), dry soot (DS), non-soot fraction (NSF), nitrogen oxide (NO_x), unburned hydrocarbon (HC), and carbon monoxide (CO) were investigated on a Cummins ISBe6 Euro III diesel engine and compared with a baseline diesel fuel. Results show that using different methyl esters results in large PM reductions ranging from 53% to 69%, which include the DS reduction ranging from 79% to 83%. Both oxygen content and viscosity could influence the DS emission. Higher oxygen content leads to less DS at high load while lower viscosity results in less DS at low load. NSF decreases consistently as cetane number increases except for PME. The cetane number could be responsible for the large NSF difference between different methyl esters.     

The primary aerobic biodegradation of biodiesel B20

We describe the primary aerobic biodegradation of a B20 fuel (20% soybean fatty acid methyl esters, 80% petroleum diesel) by unacclimated inocula from a rainwater detention pond. Biodegradation was rapid and essentially complete, with an overall median 'half-life', at approximately 100 ppm B20, of 6.8 days (n=34). Using purge-and-trap and extraction methodologies, both coupled to GC/MS, and hexachloroethane and hexachlorobenzene as conserved internal markers in the B20, we followed the biodegradation of total detectable material, 76 individual analytes and eight undifferentiated groups of isomers, and calculated their half-lives under these conditions. The fatty acid methyl esters, n-alkanes and iso-alkanes, and simple and alkylated aromatic compounds were the most readily degraded compounds, followed by the naphthenes. The last (identified) compounds to be degraded were ethylalkanes, trisubstituted cyclohexanes and decalins, but even these disappeared with an apparent 'half-life' of <30 days.     

Mg/Al水滑石对水中痕量邻苯二甲酸酯的吸附动力学和热力学

研究了Mg／A1水滑石对水中痕量邻苯二甲酸二甲酯（DMP）、邻苯二甲酸二（2一乙基己基）酯（DEHP）和邻苯二甲酸二辛酯（DnOP）的吸附动力学和热力学特性。结果表明,在所研究的浓度范围内,3种邻苯二甲酸酯的吸附动力学曲线均符合准二级速率方程,DMP、DEHP和DnOP分别在600、200和200min基本达到吸附平衡;3种邻苯二甲酸酯的吸附等温线基本符合Langmuir和Freundlich吸附等温方程;在283～308K范围,pH=6．36,3种邻苯二甲酸酯初始浓度均为50μg／L时,吸附过程△H为负值且绝对值为5～12kJ／mol,表明吸附为放热过程,以表面物理吸附为主,邻苯二甲酸酯在Mg／Al水滑石上的吸附是色散力、诱导力、取向力和氢键力等多种作用力协同作用的结果。     

Evaluation of polyurethane foam as a trapping medium for herbicide vapor in air monitoring and worker inhalation studies

Polyurethane foam was an efficient adsorbent for trapping vapors of butyl esters of 2,4-D (2,4-dichlorophenoxyacetic acid) and triallate (S-(2,3,3-trichloroallyl)diisopropylthiocarbamate) in high volume air monitoring studies and of butyl esters of 2,4-D, iso-octyl ester of 2,4-D, n-butyl ester of 2,4,5-T (2,4,5-trichlorophenoxyacetic acid), bromoxynil octanoate (2,5-dibromo-4-hydroxybenzonitrile), triallate, and trifluralin (alpha, alpha, alpha-trifluoro-2,6-dinitro-N-N-dipropyl-p-toluidine) in short-term, low volume, worker inhalation exposure studies. The collected herbicide vapor was readily desorbed under soxhlet extraction with n-hexane and subsequently analyzed with electron-capture GLC. The overall efficiencies, for both trapping and extraction, were over 90%, using a single plug, for all herbicides, except triallate. In the case of triallate, two plugs in series were required for efficient trapping under the high volume air monitoring situation.