A novel approach to predict aquatic toxicity from molecular structure

The main aim of the study was to develop quantitative structure-activity relationship (QSAR) models for the prediction of aquatic toxicity using atom-based non-stochastic and stochastic linear indices. The used dataset consist of 392 benzene derivatives, separated into training and test sets, for which toxicity data to the ciliate Tetrahymena pyriformis were available. Using multiple linear regression, two statistically significant QSAR models were obtained with non-stochastic (R2=0.791 and s=0.344) and stochastic (R2=0.799 and s=0.343) linear indices. A leave-one-out (LOO) cross-validation procedure was carried out achieving values of q2=0.781 (scv=0.348) and q2=0.786 (scv=0.350), respectively. In addition, a validation through an external test set was performed, which yields significant values of Rpred2 of 0.762 and 0.797. A brief study of the influence of the statistical outliers in QSAR's model development was also carried out. Finally, our method was compared with other approaches implemented in the Dragon software achieving better results. The non-stochastic and stochastic linear indices appear to provide an interesting alternative to costly and time-consuming experiments for determining toxicity.     

Estimating abundance without recaptures of marked pallid sturgeon in the Mississippi River

Abundance estimates are essential for assessing the viability of populations and the risks posed by alternative management actions. An effort to estimate abundance via a repeated mark‐recapture experiment may fail to recapture marked individuals. We devised a method for obtaining lower bounds on abundance in the absence of recaptures for both panmictic and spatially structured populations. The method assumes few enough recaptures were expected to be missed by random chance. The upper Bayesian credible limit on expected recaptures allows probabilistic statements about the minimum number of individuals present in the population. We applied this method to data from a 12‐year survey of pallid sturgeon (Scaphirhynchus albus) in the lower and middle Mississippi River (U.S.A.). None of the 241 individuals marked was recaptured in the survey. After accounting for survival and movement, our model‐averaged estimate of the total abundance of pallid sturgeon ≥3 years old in the study area had a 1%, 5%, or 25% chance of being <4,600, 7,000, or 15,000, respectively. When we assumed fish were distributed in proportion to survey catch per unit effort, the farthest downstream reach in the survey hosted at least 4.5–15 fish per river kilometer (rkm), whereas the remainder of the reaches in the lower and middle Mississippi River hosted at least 2.6–8.5 fish/rkm for all model variations examined. The lower Mississippi River had an average density of pallid sturgeon ≥3 years old of at least 3.0–9.8 fish/rkm. The choice of Bayesian prior was the largest source of uncertainty we considered but did not alter the order of magnitude of lower bounds. Nil‐recapture estimates of abundance are highly uncertain and require careful communication but can deliver insights from experiments that might otherwise be considered a failure.     

Insights on plant interaction between dominating species from patterns of plant association: expected covariance of pin-point cover measurements of two species

It has been suggested that in order to infer ecological processes from observed patterns of species abundance we need to investigate the covariance in species abundance. Consequently, an expression for the expected covariance of pin-point cover measurements of two species is developed. By comparing the observed covariance with the expected covariance we get a new type of information on the spatial arrangement of two species. Here the discrepancy between the observed and expected covariance may be thought of as a measure of the spatial configuration of the two species that may indicate underling ecological processes. The method is applied in a case study of Calluna vulgaris and Deschampsia flexuosa on dry heathland sites. The observed covariance of Calluna and Deschampsia at the level of the sites was positively and significantly correlated with the expected covariance. Negative covariance was observed on sites where both Calluna and Deschampsia had a high cover, which is in agreement with the notion that both species form distinct patches. Oppositely, at sites where both species have a low cover, we found that both the expected and observed covariance were positive. The proposed measure for the expected covariance of two species does capture information on the combined spatial configuration of the two species if the species are common. We show how this may be relevant for understanding the underlying ecological processes leading to the observed covariance.     

Trajectory of a jet in crossflow in a channel bend

Mixing in rivers is an important issue with many applications in water quality and water resource management. Mixing of effluents with ambient river water is especially important, particularly in river bends, where secondary circulation complicates the mixing process. By comparing measured trajectories from dye tests to velocimetry data measured with an acoustic Doppler velocimeter, this paper models the trajectory of a jet in an open channel bend using a modified formula for a jet trajectory in a straight crossflow. The original formula is shown to be insufficient for modeling the trajectory in the bend. Modifications are proposed using the position of the centre of the main secondary circulation cell to account for the bend effects. In the absence of secondary circulation, the modified formula reduces to the original formula. Once the secondary circulation has developed, the proposed formula is shown to have better residuals, lower root mean squared error, and higher \(R^2\) than the original formula.     

Organochlorines in urban soils from Central India: probabilistic health hazard and risk implications to human population

This study presents distribution of organochlorines (OCs) including HCH, DDT and PCBs in urban soils, and their environmental and human health risk. Forty-eight soil samples were extracted using ultrasonication, cleaned with modified silica gel chromatography and analyzed by GC-ECD. The observed concentrations of ∑HCH, ∑DDT and ∑PCBs in soils ranged between?<?0.01–2.54, 1.30–27.41 and?<?0.01–62.8 µg kg^?1, respectively, which were lower than the recommended soil quality guidelines. Human health risk was estimated following recommended guidelines. Lifetime average daily dose (LADD), non-cancer risk or hazard quotient (HQ) and incremental lifetime cancer risk (ILCR) for humans due to individual and total OCs were estimated and presented. Estimated LADD were lower than acceptable daily intake and reference dose. Human health risk estimates were lower than safe limit of non-cancer risk (HQ?<?1.0) and the acceptable distribution range of ILCR (10^?6–10^?4). Therefore, this study concluded that present levels of OCs (HCH, DDT and PCBs) in studied soils were low, and subsequently posed low health risk to human population in the study area.     

农药引起的两栖动物脑部的变化：亚致死浓度的毒死蜱如何直接影响神经发育

农药虽然可以控制病虫害,但其广泛使用造成自然环境的污染,致使非靶标生物暴露于农药污染环境中。即使低浓度农药暴露也会直接或间接影响水生生物群落。前期人工池塘(中宇宙)研究结果表明痕量毒死蜱(chlorpyrifos, CPF)可改变蝌蚪体态和神经发育。造成这个结果的原因可能为：1)CPF暴露的直接影响;2)农药造成了浮游动物数量下降扰乱食物网。为了明确原因,我们在CPF耐受浮游动物存在的情况下,考察了CPF对两栖动物发育的影响,这种浮游动物是不同营养级别水生生物群落的重要组成部分。豹蛙(Lithobates pipiens)蝌蚪饲养在中宇宙的环境,经过变态期,环境中含有0或1 μg/L CPF,或CPF敏感型浮游动物Daphnia pulex。CPF发育期暴露致使蝌蚪蜕变时视顶盖、延髓、间脑相对更宽,而这一结果与中宇宙中浮游动物种群无关。因此,CPF直接影响大脑发育,与不同营养级别的群落的无关。至于身体形态方面,CPF对无CPF敏感型浮游动物的中宇宙中饲养的蝌蚪蜕变形态没有影响,但在没有CPF污染时,蝌蚪身体形态对浮游动物种群数量很敏感。研究表明,生态水平的低剂量有机磷农药暴露可直接影响脊椎动物的神经发育。 精选自Sara J. McClelland, Randall J. Bendis, Rick A. Relyea, Sarah K. Woodley. Insecticide-induced changes in amphibian brains: How sublethal concentrations of chlorpyrifos directly affect neurodevelopment. Environmental Toxicology and Chemistry,2018,37:2692–2698.
详情请见 https://doi.org/10.1002/etc.4240
     

Effects of nanoparticles on Daphnia magna population dynamics

Spherical TiO₂ nanoparticles (npTiO₂) were prepared by controlled hydrolysis of tetraethoxy orthotitanate under a nitrogen atmosphere. ZnO nanoparticles (npZnO) were prepared using hydrothermal methods. The crystal structure, chemical, thermal and morphological properties of npZnO and npTiO₂ were characterised using Fourier Transform Infrared Spectrometer, enery-dispersive X-ray spectroscopy, X-ray diffraction, and scanning electron microscope techniques. The short- and long-term experiments were started with neonates taken from the same culture and laboratory condition. In the acute experiments, npTiO₂, npZnO, and cocktail concentrations were applied. 96h-LC₅₀ values were 1.8, 0.7, and 0.1?mg?L^?1, respectively (p?<?.05). For the chronic experiments, different npTiO₂ concentrations were performed. 21d-LC₅₀ value was 1.0?mgL^?1 (p?<?.05). Morphometry became progressively worse in concentrations of more than 1?mgL^?1 npTiO₂. Neonate and young individuals were more sensitive to death because of their low tolerance. This result was affected by population progeny and growth rates (p?<?.05). While control and 0.5?mgL^?1 npTiO₂ groups were determined as growing population, 1.5 and 2?mgL^?1 npTiO₂ groups had decreased population size as R₀ values. Consequently, the relationships between nanoparticle accumulation within Daphnia magna and its population structure and body morphometry for each concentration were important indicators. Its tolerance level to nanoparticles under laboratory conditions reflected its replacement and behaviour in the ecosystem.     

Distribution of heavy metals and associated human health risk in mine,agricultural and roadside soils at the largest chromite mine of India

Environmental Geochemistry and Health - This study accessed the levels of Cd, Cr, Fe, Mn, Ni, Pb and Zn concentration in soils of different locations (mine, roadside, agricultural and control...