Ring testing of the AnBUSDiC test; a new screening method for the anaerobic degradability of surfactants

The project focuses on the efficiency of combined technologies to reduce the release of micropollutants and bacteria into surface waters via sewage treatment plants of different size and via stormwater overflow basins of different types. As a model river in a highly populated catchment area, the river Schussen and, as a control, the river Argen, two tributaries of Lake Constance, Southern Germany, are under investigation in this project. The efficiency of the different cleaning technologies is monitored by a wide range of exposure and effect analyses including chemical and microbiological techniques as well as effect studies ranging from molecules to communities.     

水体甲苯、乙苯和二甲苯对斑马鱼的毒性效应

以斑马鱼(Brachydanio rerio)为实验生物,采用半静态实验方法,研究了甲苯、乙苯和二甲苯的水生生态毒性效应.研究表明,水体中甲苯、乙苯和二甲苯对斑马鱼96h半致死浓度LC50分别为77.5、31.0和34.8mg·L-1,根据化学物质对鱼类毒性分级标准,3种物质均属中等毒性,其毒性大小顺序为:乙苯>二甲苯>甲苯.在最高暴露浓度下,斑马鱼均出现了剧烈、无序游动,并伴有抽搐等现象,其中暴露在甲苯中的斑马鱼行为改变更为严重.分析认为,3种物质对斑马鱼毒性大小与疏/亲水性有关,疏水性越强,对水生生物的毒性作用越大.     

Utility of the QSAR modeling system for predicting the toxicity of substances on the European inventory of existing commercial chemicals∗

Many chemicals are in common commercial use for which no information on the environmental fate or toxicity exists. Recent legislation requires that many substances be assessed for their toxicity to aquatic organisms within a very short time and determine which of these chemicals need to be studied in greater detail. It would be impossible to measure the acute and chronic effects of all of these compounds on a single organism, let alone a battery of different types of organisms, communities or ecosystems. Initially, the chemicals on the European Inventory of Existing Commercial Chemical Substances (EINECS) need to be screened and relative hazard to the environment determined. In response to OECD directives, there has been a great deal of activity by government and industry scientists. At the International Workshop on Advances in Environmental Hazard and Risk Assessment it was concluded that quantitative structure activity relationships (QSAR) could and should be used in the hazard assessment process. Papers published in that volume outline the advantages, disadvantages, limitations, advances and research requirements.

The QSAR, structure‐activity based chemical modeling and information system, which was developed by the US‐Environmental Protection Agency was used to predict the acute toxicity of 113 substances from the “Old Substances”; list of the German government to the four commonly used aquatic toxicity test organisms: Daphnia magna (DM), fathead minnow (FHM), rainbow trout (RBT), and blue‐gill sunfish (BG).

Of these compounds the QSAR system predicted the acute toxicity of 87 substances towards fathead minnow. For the other three species examined the QSAR system could be used to predict toxicity for 78 compounds.

The predicted toxicities were compared to observed toxicities of compounds which have been evaluated and stored in the “Aquire”; data base. Observed toxicity values were available for at least one species for 38 compounds. The toxicities of some compounds are well predicted while those of other compounds were not well predicted. Overall, the QSAR system accurately classified the acute toxicity ranges of 50%, 64%, 56% and 56% of the compounds investigated for DM, FHM, RBT and BG, respectively. Of the compounds studied 10 were very poorly predicted, of these the QSAR system overpredicted the toxicity of three, while underpredicting the toxicity of seven. Of these seven compounds, five contained amino groups.     

预测沉积物-水微宇宙系统中化学品浓度变化的多介质模型

沉积物-水微宇宙系统是经济合作发展组织(Organisation for Economic Co-Operation and Development,OECD)颁布的化学品测试准则中推荐的试验系统之一,可用来测试化学品对底栖生物的慢性毒性。为了在试验前对化学品的浓度变化进行预测,进而确定试验方法,以摇蚊慢性毒性试验系统为例,采用环境多介质模型的建模方法,构建了一种可通过化学品理化性质和试验系统参数,对化学品在沉积物-水试验系统中浓度变化进行预测的模型。结合试验数据和文献资料,给出了模型中试验系统参数的推荐取值,并使用Matlab软件中的Simulink工具对模型进行编程和求解。以此模型为基础,给出了模型在3个方面的应用,即预测蓄积时间、预测平衡时间以及拟合试验数据。对80种已有或假想化学品的蓄积时间和平衡时间进行了计算,得出的范围分别为1~204 d和1~73 d。此外,适当修改模型结构和模型参数,也可将其应用于其他暴露场景中。但使用模型对化学品浓度进行预测时发现,模型仅对沉积物中化学品浓度的预测结果较为准确,而对水中化学品浓度的预测结果与实测值相差1~2个数量级。模型对浓度的预测精度未来仍需进一步提高。上述研究结果完善了沉积物-水微宇宙系统试验方法。     

Stream ecosystem functioning under reduced flow conditions.

Assessments of flow reduction in streams often focus on changes to biological communities and in-stream physical characteristics, with little consideration for changes in ecosystem functioning. It is unclear whether functional indicators of ecosystem condition may be useful for assessing the impacts of reduced discharge on small streams. Using weirs and diversions to reduce stream discharge during summer baseflow conditions, we tested the response of leaf breakdown, coarse particulate organic matter (CPOM) retention, and primary production to one month of water abstraction in before-after, control-impact (BACI) designed experiments. Discharge at impact (downstream) reaches decreased by over 85% in each of three small New Zealand streams compared to controls (upstream). There also were decreases in velocity, depth, and wetted width. Sediment cover increased at impact reaches, but there were only small changes to conductivity, pH, and surface water temperature. We installed mesh bags filled with willow leaves in-stream for one month to measure leaf breakdown. Reduced discharge had little influence on leaf breakdown rate in these streams. Travel distances and retention structures for CPOM were evaluated using releases of paper strips and wooden dowelling over a range of discharges. The distance traveled by released CPOM increased with increasing discharge, and the importance of riffles as retention structures increased at lower discharges. We measured the accumulation of chlorophyll a after one month on artificial substrates as an estimate of the relative primary production of control and impact reaches. The differences in chlorophyll a concentrations between control and impact reaches were inconsistent among streams. These ecosystem functions have responded inconsistently to water removal in these streams. However, the strong response of CPOM retention to reduced discharge could complement measures of biological community structure when the influence of reduced discharge is assessed. We recommend further investigation in a wide range of streams to assess the utility of these processes as functional indicators of reduced discharge.     

Agricultural chemical exposure in small farmers in Guyana

A study of self-reported injury from agricultural chemical exposure was conducted in farmers in rural Guyana. One hundred and ninety agricultural workers were studied, of which 167 (88%) were male. Morbidity from agricultural chemical exposure was common, with 87 farmers (46%) reporting having experienced at least one episode of illness after agricultural chemical exposure. Relatively few of the farmers sought medical assistance for their symptoms, with only 20 farmers (11%) visiting a local doctor and only two farmers (1%) reporting going to a hospital for treatment. Local farmer use of protective equipment was limited. Pyrethroids and herbicides paraquat and glyphosate were the most commonly used agricultural chemicals in the population studied. Data showed that exposure to agricultural chemicals remains frequent, with incidence of severe injury requiring less frequent medical attention.     

天津污灌区苯并（a）芘、荧蒽和菲生态毒性的风险表征

运用概率风险评价方法表征和比较了天津污灌区3种多环芳烃对生物影响的风险性。根据各物质的环境暴露浓度和相应急性毒性值的累计概率分布曲线估计了各物质相对风险性的大小。采用联合概率曲线方式比较了不同暴露概率水平条件下3种多环芳烃的相对风险。结果表明，该地区目前菲的总体风险性高于另两种化合物，苯并（a)芘的总体风险性最低。而低暴露风险条件下（受威胁生物不超过20％），苯并（a)芘的风险较大，菲次之，荧蒽风险相对较低。     

Grazer traits, competition, and carbon sources to a headwater-stream food web

We investigated the effect of grazing by a dominant invertebrate grazer (the caddisfly Glossosoma penitum) on the energy sources used by other consumers in a headwater-stream food web. Stable isotope studies in small, forested streams in northern California have shown that G. penitum larvae derive most of their carbon from algae, despite low algal standing crops. We hypothesized that the caddisfly competes with other primary consumers (including mayflies) for algal food and increases their reliance on terrestrial detritus. Because Glossosoma are abundant and defended from predators by stone cases, their consumption of algal energy may reduce its transfer up the food chain. We removed Glossosoma (natural densities >1000 caddisflies/m2) from five approximately 4 m2) stream sections during the summer of 2000 and measured responses of algae, invertebrate primary consumers, and invertebrate predators. The treatment reduced Glossosoma biomass by 80-90%. We observed a doubling in chlorophyll a per area in sections with reduced Glossosoma abundance and aggregative increases in the biomass of undefended primary consumers. Heptageniid mayfly larvae consumed more algae (as measured by stable carbon isotope ratios and gut content analysis) in caddisfly removal plots at the end of the 60-day experiment, although not after one month. We did not see isotopic evidence of increased algal carbon in invertebrate predators, however. Patterns of caddisfly and mayfly diets in the surrounding watershed suggested that mayfly diets are variable and include algae and detrital carbon in variable proportions, but scraping caddisflies consume primarily algae. Caddisfly and mayfly diets are more similar in larger, more productive streams where the mayflies assimilate more algae. Isotopic analysis, in combination with measurements of macroinvertebrate abundance and biomass in unmanipulated plots, suggested that a substantial portion of the invertebrate community (>50% of biomass) was supported, at least partially, by local algal carbon during midsummer. These data suggest that algae may be more important to community dynamics in headwater streams than their relatively low productivity would suggest. Through their high densities and relative invulnerability to predation, armored grazers may also affect community structure and flow of algal and detrital carbon in headwater streams.     

Understanding uncertainty in the effect of low-head dams on fishes of Great Lakes tributaries.

Small dams represent one of the most widespread human influences on riverscapes. Greater understanding of how these structures affect aquatic organisms is needed to ensure that decisions regarding their construction and removal strike an appropriate balance between components of human and ecosystem services. Within the basin of the Laurentian Great Lakes, the effects that in-stream barriers (dams) used to control the non-native, parasitic sea lamprey (Petromyzon marinus) on the diversity of non-target fishes is a significant concern for fishery managers. A previous study indicated that upstream changes in the species richness of non-target fishes observed in 24 streams with a sea lamprey barrier relative to paired reference streams (a measure of effect size) was variable across the basin. We examined the degree to which the variance in effect size could be attributed to imprecision in the field sampling protocol used to estimate effect sizes, differences in catchment-scale landscape attributes between barrier and reference streams within pairs, and differences in landscape attributes at different spatial scales among barrier streams. Simulation modeling and analyses of repeated field measurements made for a subset of streams demonstrated that a large variance in effect size is expected for the field sampling design and that estimates of effect size measured for individual barrier streams are imprecise. Regression models and multimodel inference methods based on Akaike's Information Criterion provided less support for hypotheses linking effect size to landscape attributes. Mean effect size, adjusted for the influences of landscape characteristics within and across stream pairs, provides the most reliable and least biased estimate of the effect of sea lamprey barriers on the richness of nontarget fish species. With the information currently available, landscape characteristics of catchments cannot be used to help decision makers anticipate effects sizes for candidate streams being considered for future barrier construction. Our findings will help fishery managers in the Laurentian Great Lakes make more informed decisions regarding the use and placement of sea lamprey barriers and achieve their objective of delivering an integrated pest management plan for sea lamprey control that is environmentally and economically sound and socially acceptable.     

Toxicity of acidization fluids used in California oil exploration

There has been considerable public interest regarding the toxicity of chemicals used in hydraulic fracturing, but little is known about its sister technique, acidizing. Little to no research has been done on what the chemicals of acidization are and what impact they could have on humans and the environment. This paper discusses the differences between three acidizing techniques (acid maintenance, matrix acidization, and acid fracturing) and quantifies the amounts of the chemicals used for each. Washington State's Quick Chemical Assessment Tool is used to identify F-graded toxins, which are known carcinogens, mutagens, reproductive toxins, developmental toxins, endocrine disruptors, or high acute toxicity chemicals. The analysis of the present data shows that there have been over 600 instances of acidizing in urbanized Southern and Central California from April 2013 to August 2015. Although most of the chemicals of acidizing are similar to hydraulic fracturing, those used most frequently are different. There are close to 200 specific chemicals used in acidization, with at least 28 of them being F-graded hazardous chemicals. Some are used frequently in the range of 100–1000 kg per treatment, such as hydrofluoric acid, xylene, diethylene glycol, and ethyl benzene. Close to 90 more chemicals are identified using non-specific names as trade secrets or reported with no quantity. Unlike hydraulic fracturing the chemical concentrations in acidizing are high, ranging from 6% to 18%, and the waste returns can be highly acidic, in the range of pH 0–3. With this paper it is hoped that acidization becomes part of the larger discussion on concerns with oil exploration and be evaluated by appropriate authorities.     

Comments on “Development of an empirical equation for the transverse dispersion coefficient in natural streams” by Tae Myoung Jeon,Kyong Oh Baek and Il Won Seo

In a recent paper published in this journal, Jeon et al. ((2007), Environ Fluid Mech 7(4): 317–329) have presented a new empirical equation for the transverse dispersion coefficient in natural streams that was developed based on the hydraulic and geometric parameters using a regression technique. A total of 32 data sets collected in 32 streams was used. Among them, 16 data sets were used for deriving the new equation, and the other 16 were used for verifying the equation. Starting from dimensional analysis the authors found that transverse dispersion coefficient depends on three parameters, such as sinuosity, aspect ratio and a friction term. The robust least square method was applied to estimate regression coefficients resulting in an equation which allows better prediction of transverse dispersion coefficient than previous literature equations. The discussers would like to highlight some points raised in the paper.     

The width of riparian habitats for understory birds in an Amazonian forest

Riparian habitats are important for the maintenance of regional biodiversity. Many studies have compared bird distributions between riparian and non-riparian habitats but have not established how wide riparian habitats used by birds are, as measured by distance from the nearest stream. We investigated the distribution of understory birds along gradients of distance from streams, soil clay content, and slope in a central Amazonian forest, by mist-netting birds three times in 45 plots. We used nonmetric multidimensional scaling (NMDS) to reduce the dimensionality of species quantitative (abundance) and qualitative (presence-absence) composition to one multivariate axis. Estimates of the width of riparian habitats as indicated by understory birds depended on the community attribute considered, measuring 90 m for species quantitative composition and 140 m for species qualitative composition. Species distributions were correlated with clay content but were independent of slope, while distance from streams was positively correlated with clay content but independent of slope. Clay content affects plant species composition, which in turn, may influence bird species composition. However, distribution patterns of birds in relation to distance from streams are consistent among studies carried out in many different temperate and tropical regions, indicating an effect of distance from streams itself. Protection of riparian habitats is one of the most widely used conservation strategies, and Brazilian environmental legislation mandates the protection of a 30 m wide strip of riparian vegetation on either side of small streams. We show that the protected strip should be much wider and recommend strategies to place other forms of land protection contiguous with riparian areas so that Brazilian environmental legislation better fulfills its role of protecting biodiversity associated with riparian habitats.     

联苯胺类化合物对斑马鱼胚胎发育毒性的初步研究

应用斑马鱼胚胎发育技术,对4种联苯胺类化合物(联苯胺、3,3'-二甲氧基联苯胺、3,3'-二甲基联苯胺、3,3'-二氯联苯胺)的毒性进行了测定.结果表明,这4种化合物对斑马鱼胚胎发育均有明显抑制作用,可以造成仔鱼畸形甚至死亡,具有特定的最敏感毒理学终点及作用时间;联苯胺苯环上的取代基可以增强联苯胺的亲电作用或亲核作用,从而增强其胚胎毒性,其中尤以卤代产物(3,3'-二氯联苯胺)最为显著.其毒性排列顺序大致为:3,3'-二氯联苯胺>3,3'-二甲基联苯胺>3,3'-二甲氧基联苯胺>联苯胺;4种联苯胺的斑马鱼胚胎毒性数据与lgKow没有显著相关性,推测这4种联苯胺的毒性机理属体内反应型,毒物参与生理代谢.     

Autotoxic effects of essential oils on photosynthesis in parsley, parsnip, and rough lemon

Summary. Many plant species contain essential oils with allelochemical properties, yet the extent to which these same chemicals can be autotoxic is unclear. In this study, we tested the toxicity of several essential oil components to three species that produce them—Pastinaca sativa and Petroselinum crispum (Apiaceae), and Citrus jambhiri (Rutaceae). The effects of exogenous application of small amounts of essential oil components to the surface of foliage, followed by a pinprick to allow entry into the leaf, were monitored by chlorophyll fluorescence imaging. Rapid and spatially extensive declines in photosynthetic capacity were detected within 200 s. The most toxic constituents were monoterpenes. Two sesquiterpenes, caryophyllene and farnesene, and the phenylpropanoid myristicin, by comparison, were not toxic. Autotoxicity of endogenous essential oil was investigated by slicing through containment structures (glands or tubes); significant toxicity, manifested by reduced photosynthetic activity, was observed in all three species but was most pronounced in P. sativa and P. crispum, both of which possess oil tubes.     

Large scale parameter study of an individual-based model of clonal plant with volunteer computing

Understanding clonal strategies (i.e. the ability of plants to reproduce vegetatively) is particularly important to explain species persistence. A clonal individual may be considered as a network of interconnected ramets that colonizes space. Resources in this network can be shared and/or stored. We developed an individual-based model (IBM) to simulate the growth of an individual clonal plant. Typically a realistic IBM requires a large set of parameters to adequately represent the complexity of the clonal plant growth. Simulations in the literature are often limited to small subsets of the parameter space and are guided by the a priori knowledge and with heuristic aims of the researcher. The aim of this paper was to demonstrate the benefit of volunteer computing in computational ecology to systematically browse the parameter space and analyze the simulation results in order to draw rigorous conclusions. To be specific, we simulated clonal plant growth using nine growth rules related to the metabolic process, plant architecture, resource sharing and storage and nineteen input parameters. We chose 2-4 values per input parameter which corresponded to 20 millions of combinations tested through volunteer computing. We used three criteria to evaluate plant performance: plant total resource, ramet production and maximum length of one branch. The 1% top-performing plants were sorted according to these criteria. Plant total resource and ramet production were correlated while considering the top-performing plants. The maximum length of one branch was independent from the other two performance traits. We detected two processes promoting at least one of the plant performance traits: (i) a relatively high metabolic gain (high photosynthetic activity and low production cost for new growth units), a low resource storage and long integration distance for resource sharing; (ii) short spacer lengths and the predominance of elongation of existing branches over branching. Interactive effects between parameter values were demonstrated for more than half of the input parameters. Best performance was reached for plants with slightly different combinations of values for these parameters (i.e. different strategies) rather than a single one (i.e. unique strategy). This modeling approach with volunteer computing enabled us to proceed to large-scale virtual experiments which provided a new quality of insight into ecological processes linked with clonal plant growth.     

Marine-derived nutrients, bioturbation, and ecosystem metabolism: reconsidering the role of salmon in streams

In coastal areas of the North Pacific Ocean, annual returns of spawning salmon provide a substantial influx of nutrients and organic matter to streams and are generally believed to enhance the productivity of recipient ecosystems. Loss of this subsidy from areas with diminished salmon runs has been hypothesized to limit ecosystem productivity in juvenile salmon rearing habitats (lakes and streams), thereby reinforcing population declines. Using five to seven years of data from an Alaskan stream supporting moderate salmon densities, we show that salmon predictably increased stream water nutrient concentrations, which were on average 190% (nitrogen) and 390% (phosphorus) pre-salmon values, and that primary producers incorporated some of these nutrients into tissues. However, benthic algal biomass declined by an order of magnitude despite increased nutrients. We also measured changes in stream ecosystem metabolic properties, including gross primary productivity (GPP) and ecosystem respiration (ER), from three salmon streams by analyzing diel measurements of oxygen concentrations and stable isotopic ratios (delta O-O2) within a Bayesian statistical model of oxygen dynamics. Our results do not support a shift toward higher primary productivity with the return of salmon, as is expected from a nutrient fertilization mechanism. Rather, net ecosystem metabolism switched from approximately net autotrophic (GPP > or = ER) to a strongly net heterotrophic state (GPP < ER) in response to bioturbation of benthic habitats by salmon. Following the seasonal arrival of salmon, GPP declined to <12% of pre-salmon rates, while ER increased by over threefold. Metabolism by live salmon could not account for the observed increase in ER early in the salmon run, suggesting salmon nutrients and disturbance enhanced in situ heterotrophic respiration. Salmon also changed the physical properties of the stream, increasing air-water gas exchange by nearly 10-fold during peak spawning. We suggest that management efforts to restore salmon ecosystems should consider effects on ecosystem metabolic properties and how salmon disturbance affects the incorporation of marine-derived nutrients into food webs.     

Acute toxicity of industrial endocrine-disrupting chemicals,natural and synthetic sex hormones to the freshwater planarian,Dugesia japonica

Many chemicals commonly occurring in surface water are found to be hormonally active. Fourteen compounds including four sex hormones, three synthetic hormones, one non-steroidal anti-androgen, and six industrial endocrine-disrupting chemicals were selected to examine their acute toxicities on the freshwater planarian, Dugesia japonica. Among all test chemicals, diethylstilbestrol had the highest toxicity. Relatively, the toxicities of the synthetic hormones were higher than the natural ones. Among the six industrial endocrine-disrupting chemicals tested, bisphenol A was the most toxic, with a 48-h LC₅₀ of 8.3 mg L^?1. Overall, the natural or synthetic hormones, other than estrone and estriol, were more acutely toxic to planarians than the industrial endocrine disruptors tested. The acute toxicities of the test chemicals to Dugesia japonica were in the same order of magnitude as those to Daphnia magna based on available published data. Despite this study used non-environmentally relevant levels, such kinds of chemicals do not exist singly in the aquatic environment, but typically act in synergistic and/or additive ways in the complex environmental mixtures, and the total estrogen equivalents are much higher than a single chemical. This study stands as a starting point for other acute and chronic assays, namely using mixtures.     

Detecting the effects of coal mining,acid rain,and natural gas extraction in Appalachian basin streams in Pennsylvania (USA) through analysis of barium and sulfate concentrations

To understand how extraction of different energy sources impacts water resources requires assessment of how water chemistry has changed in comparison with the background values of pristine streams. With such understanding, we can develop better water quality standards and ecological interpretations. However, determination of pristine background chemistry is difficult in areas with heavy human impact. To learn to do this, we compiled a master dataset of sulfate and barium concentrations ([SO₄], [Ba]) in Pennsylvania (PA, USA) streams from publically available sources. These elements were chosen because they can represent contamination related to oil/gas and coal, respectively. We applied changepoint analysis (i.e., likelihood ratio test) to identify pristine streams, which we defined as streams with a low variability in concentrations as measured over years. From these pristine streams, we estimated the baseline concentrations for major bedrock types in PA. Overall, we found that 48,471 data values are available for [SO₄] from 1904 to 2014 and 3243 data for [Ba] from 1963 to 2014. Statewide [SO₄] baseline was estimated to be 15.8 ± 9.6 mg/L, but values range from 12.4 to 26.7 mg/L for different bedrock types. The statewide [Ba] baseline is 27.7 ± 10.6 µg/L and values range from 25.8 to 38.7 µg/L. Results show that most increases in [SO₄] from the baseline occurred in areas with intensive coal mining activities, confirming previous studies. Sulfate inputs from acid rain were also documented. Slight increases in [Ba] since 2007 and higher [Ba] in areas with higher densities of gas wells when compared to other areas could document impacts from shale gas development, the prevalence of basin brines, or decreases in acid rain and its coupled effects on [Ba] related to barite solubility. The largest impacts on PA stream [Ba] and [SO₄] are related to releases from coal mining or burning rather than oil and gas development.

     

Spatial variation in caddisfly grazing regimes within a northern California watershed

Ecologists seek better understanding of why species interactions change across space and time in natural communities. In streams, species effects on resources and community structure may change as physical characteristics of the stream environment change along drainage networks. We examined spatial and seasonal effects of armored grazers using a small-scale exclusion experiment that was replicated in streams of different drainage areas. Effects of grazing varied with stream size and were related to variation in grazer abundance and phenology. We identified three distinct grazing regimes and a stream size (drainage area [DA]) threshold corresponding to a shift from one to two functional trophic levels. In streams with DA < 1 km2, armored grazers did not reduce biomass of algal biofilms. In slightly larger streams (2-3 km2 DA), the armored grazer guild was dominated by bivoltine Glossosoma. These caddisflies persisted and limited algal biofilms throughout the summer in one of these streams. In the largest tributaries (DA > 10 km2), the grazer guild was dominated by univoltine caddisflies, and grazing limited algal biofilms in early summer, but not late summer, after caddisflies pupated. Drainage area is a useful predictor of spatial transitions in food web interactions within and among watersheds. Quantifying the drainage area threshold at which interactions change in catchments with differing geology, vegetation, hydrology, climate, land use, or species pools should help build the understanding we need to forecast ecological responses to environmental change.     

有机化学品不同温度下(过冷)液体蒸气压预测模型的建立与评价

(过冷)液体蒸气压(PL)是评价化学品在环境中分配、迁移和归趋行为的重要参数。PL具有较强的温度依附性。发展一种能够精确预测不同环境温度下化学品PL的方法,有助于填补化学品生态风险评估的大量数据缺失。本研究收集整理了661种有机化合物在不同温度下(200~830 K)共计10 478个log PL值。在此基础上,采用偏最小二乘(PLS)回归和支持向量机(SVM)方法,构建了PL的线性和非线性预测模型。结果表明:2种模型均具有良好的拟合度、稳健性及预测能力,SVM模型的预测性能略高于PLS模型(PLS:R2adj.tra=0.912,RMSEtra=0.477,Q2ext=0.910;SVM:R2adj.tra=0.997,RMSEtra=0.092,Q2ext=0.967)。机理分析表明,温度是影响PL的主要因素,温度越高,蒸气压越大;其次,X1sol也影响PL大小,X1sol用来描述分子间的色散作用,分子间色散力越小,蒸气压越大;此外,化合物的氢键个数、极性和分子构型等因素也影响PL大小。采用Wiliams plot方法表征了PLS模型应用域。所建立的模型可用来预测烷烃、烯烃、醇、酮、羧酸、苯、酚、联苯、卤代芳香烃、含N化合物及含S化合物在不同温度下的PL数据。