ECOSAR model performance with a large test set of industrial chemicals

The widely used ECOSAR computer programme for QSAR prediction of chemical toxicity towards aquatic organisms was evaluated by using large data sets of industrial chemicals with varying molecular structures. Experimentally derived toxicity data covering acute effects on fish, Daphnia and green algae growth inhibition of in total more than 1,000 randomly selected substances were compared to the prediction results of the ECOSAR programme in order (1) to assess the capability of ECOSAR to correctly classify the chemicals into defined classes of aquatic toxicity according to rules of EU regulation and (2) to determine the number of correct predictions within tolerance factors from 2 to 1,000. Regarding ecotoxicity classification, 65% (fish), 52% (Daphnia) and 49% (algae) of the substances were correctly predicted into the classes "not harmful", "harmful", "toxic" and "very toxic". At all trophic levels about 20% of the chemicals were underestimated in their toxicity. The class of "not harmful" substances (experimental LC/EC(50)>100 mg l(-1)) represents nearly half of the whole data set. The percentages for correct predictions of toxic effects on fish, Daphnia and algae growth inhibition were 69%, 64% and 60%, respectively, when a tolerance factor of 10 was allowed. Focussing on those experimental results which were verified by analytically measured concentrations, the predictability for Daphnia and algae toxicity was improved by approximately three percentage points, whereas for fish no improvement was determined. The calculated correlation coefficients demonstrated poor correlation when the complete data set was taken, but showed good results for some of the ECOSAR chemical classes. The results are discussed in the context of literature data on the performance of ECOSAR and other QSAR models.     

Biological effect monitoring in dab (<Emphasis Type="Italic">Limanda limanda</Emphasis>) using gene transcript of CYP1A1 or EROD—a comparison

BACKGROUND, AIM, AND SCOPE: Gene expression analyses with real-time (RT)-polymerase chain reaction (PCR) gains importance in marine monitoring. This new technique has to be compared to the classical approaches like the well known biomarker ethoxyresorufin-O-deethylase (EROD) to test their suitability for monitoring programmes. The goal of the present study is to compare EROD activity and CYP1A1 mRNA expression in the important monitoring fish species dab (Limanda limanda) and to answer the question of whether these parameters reflect the polycyclic aromatic hydrocarbon (PAH) contamination of the fish. Further on, glyceraldehyd-3-phosphate dehydrogenase (GAPDH) was investigated as a potential housekeeping gene. MATERIALS AND METHODS: Female dab were caught in the summer of 2004 in the North Sea and in the Baltic. EROD activity was determined in liver samples by a kinetic fluorimetric assay according to a standard protocol. The gene expression of CYP1A (cytochrome P450 1A) and GAPDH were determined by means of RT-PCR. Results were compared to gonado somatic index and to the concentration of PAH metabolite 1OHPyr (1-hydroxypyrene) analysed in the bile fluids of the fish, respectively. RESULTS: Dab from all stations showed a considerable individual variation in the levels of both CYP1A mRNA and EROD. Highest mean values for CYP1A mRNA and EROD were detected in the northern part of the sampling area. In contrast, the PAH metabolite 1OHPyr was found at the highest concentration in fish caught near the German coast. CYP1A mRNA and EROD showed only a minor but significant correlation (r = 0.32, p < 0.05, n = 123). 1OHPyr in bile correlated significantly (p < 0.05) with the amount of GAPDH mRNA content in the liver. DISCUSSION: The significant but low correlation of CYP1A mRNA and EROD activity on an individual basis illustrates that these two parameters are apparently not closely linked. However, maximum EROD values correspond with maximum CYP1A mRNA concentrations when station means are regarded. Because EROD and CYP1A mRNA in dab follow different physiological principles, their application will lead to related but not identical monitoring results. This should be taken into account when future marine monitoring programmes are designed. The results also indicate that PAH are not the crucial factor for CYP1A and EROD levels in dab from the off-shore areas in the North Sea. This is remarkable because the PAH metabolism is known to be CYP1A-dependent and the widely used biomarker EROD has been recommended for monitoring PAH-related effects in fish from the North Sea. Due to a correlation between GAPDH and 1OHPyr, GAPDH was not suitable as housekeeping gene for dab. CONCLUSIONS: Neither the results from EROD nor from CYP1A1 mRNA measurements in dab reflected their exposure to PAH as measured by the PAH metabolite 1OHPyr. Thus, the question arises of whether EROD or CYP1A mRNA is a suitable biomarker at all to indicate PAH exposure in dab from the open North Sea. RECOMMENDATIONS AND PERSPECTIVES: For future biological effect monitoring, it is advisable to measure more and predominately independent parameters by RT-PCR and to incorporate more components of the detoxification system.     

Sorption of native polyaromatic hydrocarbons (PAH) to black carbon and amended activated carbon in soil

Organic pollutants (e.g. polyaromatic hydrocarbons (PAH)) strongly sorb to carbonaceous sorbents such as black carbon and activated carbon (BC and AC, respectively). For a creosote-contaminated soil (Sigma15PAH 5500 mg kg(dry weight(dw))(-1)) and an urban soil with moderate PAH content (Sigma15PAH 38 mg kg(dw)(-1)), total organic carbon-water distribution coefficients (K(TOC)) were up to a factor of 100 above values for amorphous (humic) organic carbon obtained by a frequently used Linear-Free-Energy Relationship. This increase could be explained by inclusion of BC (urban soil) or oil (creosote-contaminated soil) into the sorption model. AC is a manufactured sorbent for organic pollutants with similar strong sorption properties as the combustion by-product BC. AC has the potential to be used for in situ remediation of contaminated soils and sediments. The addition of small amounts of powdered AC (2%) to the moderately contaminated urban soil reduced the freely dissolved aqueous concentration of native PAH in soil/water suspensions up to 99%. For granulated AC amended to the urban soil, the reduction in freely dissolved concentrations was not as strong (median 64%), especially for the heavier PAH. This is probably due to blockage of the pore system of granulated AC resulting in AC deactivation by soil components. For powdered and granulated AC amended to the heavily contaminated creosote soil, median reductions were 63% and 4%, respectively, probably due to saturation of AC sorption sites by the high PAH concentrations and/or blockage of sorption sites and pores by oil.     

Comparison of surface emissions and subsurface distribution of cis- and trans-1,3-dichloropropene and chloropicrin in sandy field beds covered with four different plastic films

The purpose of this study was to conduct a field study at a Florida field site on surface emissions and subsurface distribution of cis-and trans-1,3-dichloropropene (1,3-D) and chloropicrin (CP) in raised beds injected with Telone C35 with four replications. A total of 16 beds were applied with Telone C35 by chisel injection and covered with four different plastic films, 4 beds for each film. Each bed was installed with five 20-cm long soil pore air probes and a surface air collection pan at arbitrarily locations along the length of each bed for sampling soil pore air and surface air, respectively, for analysis of the three biologically active compounds, cis- and trans-1,3-D and CP. We found that average concentrations of the three compounds at 20-cm depth among the beds covered with four different plastic films generally were not statistically different. Among the four beds covered with the same plastic film, average concentrations of the three compounds were statistically different only in the four metallic PE covered beds at 5 and 24 hours after injection. Volatilization rates of the three compounds among the beds covered with four different plastic films, with the exception of CP at 48 hours after injection, were not statistically different. It appeared that initial upward diffusion and volatilization flux were influenced by solar radiation. Initial subsurface concentrations of the three compounds and volatilization flux, especially cis-1,3-D, were greater in the beds on the east side of the field than that in the beds on the west side of the field. Whether or not difference in initial subsurface concentrations of the compounds between east side beds and west side beds may influence fumigant efficacy remains to be determined.     

Spatial Validation of Land Use Change Models Using Multiple Assessment Techniques: A Case Study of Transition Potential Models

Using land use and cover change (LUCC) models for the urban growth planning, environmental assessment, and decision-making needs the establishment of an appropriate level of confidence in their performance. The objective of this research is to explore the importance of using multiple assessment techniques in order to fairly evaluate the performance of land use models. An application is conducted by using the Land Change Modeler for Ecological Sustainability (LCM) which is an empirical and transition potential model. LCM is applied to model the agricultural to developed areas transition in Rennes metropolitan area (France). The land demand is estimated using the Markov Chain model; whereas, the transition potential map is implemented using the Multi-Layer Perceptron Neural Network (MLP) method based on historical changes and driving variables. The model performance is assessed based on a variety of the most commonly used validation techniques. At the study area level, the correctness and disagreement analysis shows that LCM performs better at predicting the amount than the allocation of developed areas. Additionally, landscape metrics reveal that LCM tends to predict a fragmented urban form, which seems evident because of the large number of the individual urban patches. At the municipality level, the error budget analysis shows that the model performance, which varies highly between different subareas, needs to be improved. Moreover, the cross-tabulation between the transition potential map and both the observed and the predicted agricultural to developed areas transitions reveals that the order of the transition potential values does not perfectly fit the observed change; whereas, the predicted change is not solely limited to areas with high potential.     

Hopanoid Biosynthesis and Function in Bacteria

   Hopanoids are pentacyclic triterpenoid lipids occurring in bacteria. They are synthesized from isopentenyl units which are formed in a new biosynthetic route leading to isopentenyl diphosphate. Six C₅ units are joined to form squalene, the immediate precursor in hopanoid synthesis. In a highly complex cyclization reaction that shares considerable similarities with that of oxidosqualene to sterols, the hopane skeleton is formed from squalene by the squalene-hopene cyclase. Recent elucidation of the X-ray structure of this membrane-bound cyclase has shed some light on the properties of this unusual enzyme. The active site is located in a cavity within the enzyme. The squalene substrate diffuses through a channel structure from the membrane into this cavity and is there transformed into hopene. Polar side chains are attached to hopene resulting in the amphiphilic molecular structure of many hopanoids. These hopanoids are membrane components involved in regulating membrane fluidity and stability. However, the many structural variants of hopanoids indicate that they may have other interesting but as yet unknown functions.     

美国和五大湖双边共同关注区域的白肚燕(双色树燕)雏鸟的有机污染状况

白肚燕,又名双色树燕,栖居于五大湖流域中27个双边共同关注区域(AOCs),从2010年到2014年对其进行了污染物暴露风险评估,以协助管理者和监管者评估五大湖AOCs的污染状况。本文比较了AOCs和附近非AOCs雏鸟体内污染物浓度的差异。AOCs白肚燕雏鸟尸体中多氯联苯(PCB)和多溴联苯醚的含量分别为30%和33%,低于非AOCs的平均浓度。AOCs白肚燕雏鸟胃含物中多环芳烃(PAH)浓度和血浆中全氟化合物浓度分别为67%和64%,也低于非AOCs的平均浓度。但是与已有生殖效应记载的高PCB污染区相比,有些AOCs雏鸟尸体内的PCBs浓度只是存在小幅升高。一些AOCs食物中PAHs的浓度足够高以致引起可测量的生理响应。在AOCs中,全氟化合物全氟辛烷磺酸在血浆中的最高浓度出现在Raisin河(密歇根州,美国;几何平均数330 ng/mL),但远低于预估毒性的参考值(1 700 ng/mL)。之前有研究报道雏鸟胃含物中PAH和PCB的浓度以及尸体中PCBs的含量与沉积物中污染物的含量显著相关,从而可加强白肚燕在评估沉积物污染生物有效性方面的应用。
精选自Thomas W. Custer, Christine M. Custer, Paul M. Dummer, Diana Goldberg, J. Christian Franson, Richard A. Erickson. Organic contamination in tree swallow (Tachycineta bicolor) nestlings at United States and binational Great Lakes areas of concern. Environmental Toxicology and Chemistry: Volume 36, Issue 3, pages 735–748, July 2017. DOI: 10.1002/etc.3598
详情请见http://onlinelibrary.wiley.com/wol1/doi/10.1002/etc.3598/full
     

Patterns,correlates, and paternity consequences of extraterritorial foray behavior in the field sparrow (Spizella pusilla): an automated telemetry approach

Behavioral Ecology and Sociobiology - ᅟMales of fiddler crabs (genus: Uca) construct courtship structures using mud or sand to attract mate-searching females for underground mating. A sensory...     

Comparing canopy leaf temperature of three Central European tree species based on simultaneous confidence bands for penalized splines

Temperature is an important physical factor that is known to strongly affect biodiversity as well as ecosystems and their functioning. However, research in this area is still relatively limited; this may also be attributed to the multitude of influencing factors and the complexity of the statistics involved. This study analyzes the differences between the surface temperature of three Central European broadleaf tree species. A better understanding of these differences may help to elucidate the role of microclimate in biodiversity. We consider a time series of high-resolution thermal images taken from a meteorological observation tower and calculate mean canopy leaf temperatures for beech, ash and maple (Fagus silvatica, Fraxinus excelsior and Acer pseudoplatanus). In a first step, comparable image areas are extracted from the thermal image sections of the crown of each tree species avoiding shadow areas, branches, etc. We used an automatic segmentation technique, the Otsu thresholding. Extracted canopy leaf temperature values were then processed and the resulting temperature profiles estimated by O’Sullivan penalized splines. For comparing the differences in canopy leaf temperature over time, we propose the construction of simultaneous confidence bands. The analyses show that there are significant—though small—differences in canopy surface temperature between the three tree species.