Estimation of gaseous polycyclic aromatic hydrocarbons (PAHs) and characteristics of atmospheric PAHs at a traffic site in Kanazawa, Japan.

Size-fractionated particulate matter (PM2.5 and PM>2.5) was collected at a traffic site in Kanazawa, Japan in a seasonal sampling work in 2020. Nine polycyclic aromatic hydrocarbons (4- to 6-ring PAHs) were determined in fine and coarse particles. The gas/particle partitioning coefficients (Kp) of the PAHs were calculated from the supercooled liquid vapour pressure and octanol-air partitioning coefficient based on the relationships obtained in previous traffic pollution-related studies. Gaseous PAHs were estimated by Kp and the concentrations of PM and particulate PAHs. The concentrations of total PAHs were 32.5, 320.1 and 5646.2 pg/m3 in the PM>2.5, PM2.5 and gas phases, respectively. Significant seasonal trends in PAHs were observed (particle phase: lowest in summer, gas phase: lowest in spring, particle and gas phase: lowest in spring). Compared to 2019, the total PAH concentrations (in particles) decreased in 2020, especially in spring and summer, which might be due to reduced traffic trips during the COVID-19 outbreak. The incremental lifetime cancer risk (ILCR) calculated from the toxic equivalent concentrations relative to benzo[a]pyrene (BaPeq) was lower than the acceptable limit issued by the US Environmental Protection Agency, indicating a low cancer risk in long-term exposure to current PAH levels. It is notable that gaseous PAHs considerably contributed to BaPeq and ILCR (over 50%), which highlighted the significance of gaseous PAH monitoring for public health protection. This low-cost estimation method for gaseous PAHs can be expected to reliably and conveniently obtain PAH concentrations as a surrogate for traditional sampling in the future work.

On using an aerosol thermodynamic model to calculate aerosol acidity of coarse particles.

Thermodynamic modeling is still the most widely used method to characterize aerosol acidity, a critical physicochemical property of atmospheric aerosols. However, it remains unclear whether gas-aerosol partitioning should be incorporated when thermodynamic models are employed to estimate the acidity of coarse particles. In this work, field measurements were conducted at a coastal city in northern China across three seasons, and covered wide ranges of temperature, relative humidity and NH3 concentrations. We examined the performance of different modes of ISORROPIA-II (a widely used aerosol thermodynamic model) in estimating aerosol acidity of coarse and fine particles. The M0 mode, which incorporates gas-phase data and runs the model in the forward mode, provided reasonable estimation of aerosol acidity for coarse and fine particles. Compared to M0, the M1 mode, which runs the model in the forward mode but does not include gas-phase data, may capture the general trend of aerosol acidity but underestimates pH for both coarse and fine particles; M2, which runs the model in the reverse mode, results in large errors in estimated aerosol pH for both coarse and fine particles and should not be used for aerosol acidity calculations. However, M1 significantly underestimates liquid water contents for both fine and coarse particles, while M2 provides reliable estimation of liquid water contents. In summary, our work highlights the importance of incorporating gas-aerosol partitioning when estimating coarse particle acidity, and thus may help improve our understanding of acidity of coarse particles.

Purification of polyphenol oxidase from tea (Camellia sinensis) using three-phase partitioning with a green deep eutectic solvent.

In this study, tea polyphenol oxidase (PPO) was purified via three-phase partitioning (TPP) using a deep eutectic solvent (DES) instead of t-butanol. First, the properties of 13 types of synthesized DESs were characterized, and DES-7 (thymol/dodecanoic acid) was selected as the best alternative solvent. The process parameters were optimized using response surface methodology. The experimental results revealed that when the (NH4)2SO4 concentration, DES to crude extract ratio, extraction time, and pH were 41%, 0.5:1, 75 min, and 5.6, respectively, the recovery and purification fold of tea PPO were 78.44% and 8.26, respectively. SDS-PAGE and native-PAGE were used to analyze the PPO before and after purification of the TTP system, and the molecular weight and purification effect of PPO were detected. Moreover, the DES could be recovered and recycled. The results indicate an environmentally friendly and stable DES, and provide a reference for the large-scale application of TPP to extract PPO.

Resiliency planning of distribution network using of active distribution network partitioning.

Today, micro-grids (MGs) include all kinds of energy storage systems (ESSs), wind turbines (WTs), photovoltaic (PV), combined heat and power (CHP), etc., also demand response are active on the demand side. In this paper, single-level robust methods for partitioning and planning the active distribution network (ADN) into several MGs are presented. According to the desired purpose, the objective function of the model is investment costs minimization for installing the capacity of distributed generations (DGs) and switches, the activity of responsive loads based on the forecast of the generation of non- DG, losses and the risk of the load points of the costumers. On the other hand, maximizing the income from the MGs energy sales to the upstream grid and the technical constraints include optimal power flow (OPF) equations. The mentioned problem is a complex nonlinear model, and therefore, the improved genetic algorithm (GA) is used. In order to validate the efficiency, the improved method has been used on a 25-bus ADN including five switches. The simulation results obtained from the case studies prove the fact that the use of the retrofitted model increases the investment costs of the MG, especially in the case of an island operation, in contrast to the active presence of responsive loads that significantly reduce costs.

Non-Fickian transport processes accelerate the movement of PFOS in unsaturated media: An experimental and modelling study.

The transport of per- and polyfluoroalkyl substances (PFASs) through unsaturated source-zone soils is a critical yet poorly understood aspect of their environmental behavior. To date, most experimental studies have only focused on the equilibrium or non-equilibrium partitioning of PFASs to the air-water interface, or solid-phase based equilibrium or non-equilibrium transport. Currently, there are discrepancies between air-water interfacial partitioning (Kia) results measured using a drainage-based column method (which supports a Langmuir isotherm) when compared to measurements from alternative experimental methods (which support a Freundlich isotherm). We hypothesize that this discrepancy is the result of non-Fickian transport conditions developing during column tests using the drainage method, which reduces the magnitude of the apparent Kia (Kia,app) when estimated using the retardation factor correlation from breakthrough curve experiments. To test the validity of this hypothesis, the drainage method was implemented using PFOS in a sand column and compared with prior data collected using a quasi-saturated column method. Results demonstrate that the apparent Kia was reduced by 3 to 123-fold, resulting in up to 123-fold faster breakthrough of PFOS than predicted with the assumption of equilibrium adsorption to the air-water interface. A novel mobile-immobile model (MIM) of PFAS fate and transport was developed, incorporating a term for anomalously adsorbed solute in the mobile zone to explain highly anomalous data. The modelling results using a modified HYDRUS-1D software show that anomalous air-water interfacial adsorption and/or flowpath channelization are plausible mechanisms for accelerated transport of PFOS and support the application of a Freundlich isotherm for PFOS. Overall, non-Fickian transport mechanisms demonstrate the potential to accelerate PFOS transport through the vadose zone by up to a factor of 123 under specific circumstances. This work demonstrates the assumption of equilibrium adsorption to air-water interfaces, even for homogeneous laboratory experiments, is not necessarily valid.

Screening for depression in patients with epilepsy: same questions but different meaning to different patients.

PURPOSE: Patient-reported outcome measures (PROMs) such as the Neurological Disorders Depression Inventory in Epilepsy (NDDI-E), a 6-item epilepsy-specific PROM, is used to screen for major depressive disorder symptoms for patients with epilepsy (PWE). The validity and interpretation of PROMs can be affected by differential item functioning (DIF), which occurs when subgroups of patients with the same underlying health status respond to and interpret questions about their health status differently. This study aims to determine whether NDDI-E items exhibit DIF and to identify subgroups of PWE that exhibit DIF in NDDI-E items. METHODS: Data were from the Calgary Comprehensive Epilepsy Program database, a clinical registry of adult PWE in Calgary, Canada. A tree-based partial credit model based on recursive partitioning (PCTree) was used to identify subgroups that exhibit DIF on NDDI-E items using patients' characteristics as covariates. Differences in the identified subgroups were characterized using multinomial logistic regression. RESULTS: Of the 1,576 patients in this cohort, 806 (51.1%) were female, and the median age was 38.0 years. PCTree identified four patient subgroups defined by employment status, age, and sex. Subgroup 1 were unemployed patients ≤ 26 years old, subgroup 2 were unemployed patients > 26 years, subgroup 3 were employed females, while subgroup 4 were employed male patients. The subgroups exhibited significant differences on education level, comorbidity index scores, marital status, type of epilepsy, and driving status. CONCLUSION: PWE differed in their interpretation and responses to questions about their depression symptoms, and these differences were a function of sociodemographic and clinical characteristics.

Patient-reported depression screening measures are prone to differential item functioning (DIF), which occurs when patients with the same levels of depression respond to and interpret the questions on the measures differently, as a result of different socio-demographic characteristics. Heterogeneity in how epilepsy patients interpret and respond to depression measures, if not identified, could lead to measurement biases that threaten the validity of inferences from patient-reported outcome measure scores to inform clinical and healthcare decisions for epilepsy management. Using data from a clinical registry of patients with epilepsy, the tree-based item response theory model was used to examine the presence of DIF in the items comprising the patient-reported Neurological Disorders Depression Inventory in Epilepsy (NDDI-E) scale. Four subgroups of epilepsy patients were noted to exhibit DIF on NDDI-E items. These groups were defined by interactions among employment status, age and sex. These characteristics affect the interpretation of NDDI-E item scores. It is recommended that clinicians carefully scrutinize responses to individual items alongside the overall NDDI-E score in different patient groups to inform clinical decisions for epilepsy management.

Different coexistence patterns between apex carnivores and mesocarnivores based on temporal, spatial, and dietary niche partitioning analysis in Qilian Mountain National Park, China.

Carnivores play key roles in maintaining ecosystem structure and function as well as ecological processes. Understanding how sympatric species coexist in natural ecosystems is a central research topic in community ecology and biodiversity conservation. In this study, we explored intra- and interspecific niche partitioning along spatial, temporal, and dietary niche partitioning between apex carnivores (wolf Canis lupus, snow leopard Panthera uncia, Eurasian lynx Lynx lynx) and mesocarnivores (Pallas's cat Otocolobus manul, red fox Vulpes vulpes, Tibetan fox Vulpes ferrilata) in Qilian Mountain National Park, China, using camera trapping data and DNA metabarcoding sequencing data. Our study showed that apex carnivore species had more overlap temporally (coefficients of interspecific overlap ranging from 0.661 to 0.900) or trophically (Pianka's index ranging from 0.458 to 0.892), mesocarnivore species had high dietary overlap with each other (Pianka's index ranging from 0.945 to 0.997), and apex carnivore and mesocarnivore species had high temporal overlap (coefficients of interspecific overlap ranging from 0.497 to 0.855). Large dietary overlap was observed between wolf and snow leopard (Pianka's index = 0.892) and Pallas's cat and Tibetan fox (Pianka's index = 0.997), suggesting the potential for increased resource competition for these species pairs. We concluded that spatial niche partitioning is likely to key driver in facilitating the coexistence of apex carnivore species, while spatial and temporal niche partitioning likely facilitate the coexistence of mesocarnivore species, and spatial and dietary niche partitioning facilitate the coexistence between apex and mesocarnivore species. Our findings consider partitioning across temporal, spatial, and dietary dimensions while examining diverse coexistence patterns of carnivore species in Qilian Mountain National Park, China. These findings will contribute substantially to current understanding of carnivore guilds and effective conservation management in fragile alpine ecosystems.

Correlation of Solvent Interaction Analysis Signatures with Thermodynamic Properties and In Silico Calculations of the Structural Effects of Point Mutations in Two Proteins.

The partition behavior of single and double-point mutants of bacteriophage T4 lysozyme (T4 lysozyme) and staphylococcal nuclease A was examined in different aqueous two-phase systems (ATPSs) and studied by Solvent Interaction Analysis (SIA). Additionally, the solvent accessible surface area (SASA) of modeled mutants of both proteins was calculated. The in silico calculations and the in vitro analyses of the staphylococcal nuclease and T4 lysozyme mutants correlate, indicating that the partition analysis in ATPSs provides a valid descriptor (SIA signature) covering various protein features, such as structure, structural dynamics, and conformational stability.

Drivers of the taxonomic and functional structuring of aquatic and terrestrial floodplain bird communities.

Context: There has been a limited amount of research which comparatively examines the local and landscape scale ecological determinants of the community structure of both riparian and aquatic bird communities in floodplain ecosystems. Objectives: Here, we quantified the contribution of local habitat structure, land cover and spatial configuration of the sampling sites to the taxonomical and functional structuring of aquatic and terrestrial bird communities in a relatively intact floodplain of the river Danube, Hungary. Methods: We used the relative abundance of species and foraging guilds as response variables in partial redundancy analyses to determine the relative importance of each variable group. Results: Local-scale characteristics of the water bodies proved to be less influential than land cover and spatial variables both for aquatic and terrestrial birds and both for taxonomic and foraging guild structures. Purely spatial variables were important determinants, besides purely environmental and the shared proportion of variation explained by environmental and spatial variables. The predictability of community structuring generally increased towards the lowest land cover measurement scales (i.e., 500, 250 or 125 m radius buffers). Different land cover types contributed at each scale, and their importance depended on aquatic vs terrestrial communities. Conclusions: These results indicate the relatively strong response of floodplain bird communities to land cover and spatial configuration. They also suggest that dispersal dynamics and mass-effect mechanisms are critically important for understanding the structuring of floodplain bird communities, and should therefore be considered by conservation management strategies. Supplementary Information: The online version contains supplementary material available at 10.1007/s10980-024-01948-3.

Complex microplastics significantly influence the assembly process of lake bacterial communities.

Environmental microplastics (MPs) vary in abundance, shape, size, color, and polymer type in freshwater ecosystems, yet their impact on bacterial community assembly in natural lakes is unclear. Here, we examined MPs and bacterial compositions in water and sediments of Taihu Lake, China, to reveal the influence of complex MPs on the bacterial community assembly. The results showed that the complexity index of MPs significantly influenced the turnover and nestedness components of bacterial communities. In the colder season, MP complexity was significantly correlated with the turnover componentin sediments (R2 = 0.19, P < 0.0001), with turnover increasing as MP complexity increased. Conversely, under warmer season, MP complexity was significantly correlated with turnover and nestedness components. Additionally, the interaction effect of environmental and MP factors affected almost all components of beta diversity, particularly in cold water and sediment, with impacts on nestedness of 0.17 and 0.12, respectively, and should thus not be ignored. Our findings indicate for the first time that complex MPs significantly influence the assembly of bacterial communities in lake systems. The impact varies across seasons and future warming may exacerbate this effect, rendering it more uncertain and complex.

Trophic guilds and niche segregation among marine megafauna in the Bay of Biscay.

The structure and functioning of ecosystems are largely determined by the interactions between species within a biological community. Among these interactions, species exhibiting similar vertical and spatial prey preferences can be identified, thereby belonging to the same trophic guild. Our study explored some trophic characteristics of a diverse megafaunal community (cetaceans, tunas, seabirds) in the Bay of Biscay (BoB). Using stable isotope analysis (SIA), we explored the dietary habits and niche overlap among predators. The degree of isotopic niche overlap was generally low, but with certain species exhibiting large and narrow isotopic niche areas (long-finned pilot whales and Balearic shearwaters, respectively). Our results revealed a diversity of dietary preferences leading to the identification of three distinct trophic guilds based on prey functional groups and spatial preferences: cephalopod feeders (e.g. long-finned pilot whales, Cuvier's beaked whales, striped dolphins), crustacean feeders (e.g. fin whales, albacores), and piscivores (e.g. common dolphins, harbour porpoises, bottlenose dolphins, Atlantic bluefin tunas, Balearic shearwaters). Our findings showed resource partitioning and niche differentiation among the megafaunal community, highlighting the complexity of BoB's marine ecosystem. The insights derived from this study hold important implications for ecosystem management and the implementation of conservation initiatives.

Arbuscular mycorrhizal fungal spore communities and co-occurrence networks demonstrate host-specific variation throughout the growing season.

Microbial community assembly involves a series of ecological filtering mechanisms that determine the composition of microbial communities. While the importance of both broad and local level factors on microbial communities has been reasonably well studied, this work often is limited to single observations and neglects to consider how communities change over time (i.e., seasonal variation). Because seasonal variation is an important determinant of community assembly and determines the relative importance of community assembly filters, this represents a key knowledge gap. Due to their close associations with seasonal variation in plant growth and fitness, arbuscular mycorrhizal (AM) fungi are useful groups for assessing the importance of seasonal dynamics in microbial community assembly. We tested how seasonal variation (spring vs. summer), plant life history stage (vegetative vs. flowering), and host plant species (Baptisia bracteata var. leucophaea & Andropogon gerardii) influenced AM fungal spore community assembly. AM fungal spore community temporal dynamics were closely linked to plant host species and life history stage. While AM fungal spore communities demonstrated strong turnover between the spring (e.g., higher sporulation) and late summer (e.g., higher diversity), the strength and direction of these changes was modified by host plant species. Here we demonstrate the importance of considering temporal variation in microbial community assembly, and also show how plant-microbe interactions can modify seasonal trends in microbial community dynamics.

Partitioning behavior of short DNA fragments in polymer/salt aqueous two-phase systems.

The development of liquid biopsy as a minimally invasive technique for tumor profiling has created a need for efficient biomarker extraction systems from body fluids. The analysis of circulating cell-free DNA (cfDNA) is especially promising, but the low amounts and high fragmentation of cfDNA found in plasma pose challenges to its isolation. While the potential of aqueous two-phase systems (ATPS) for the extraction and purification of various biomolecules has already been successfully established, there is limited literature on the applicability of these findings to short cfDNA-like fragments. This study presents the partitioning behavior of a 160 bp DNA fragment in polyethylene glycol (PEG)/salt ATPS at pH 7.4. The effect of PEG molecular weight, tie-line length, neutral salt additives, and phase volume ratio is evaluated to maximize DNA recovery. Selected ATPS containing a synthetic plasma solution spiked with human serum albumin and immunoglobulin G are tested to determine the separation of DNA fragments from the main plasma protein fraction. By adding 1.5% (w/w) NaCl to a 17.7% (w/w) PEG 400/17.3% (w/w) phosphate ATPS, 88% DNA recovery was achieved in the salt-rich bottom phase while over 99% of the protein was removed.

Unpuzzling spatio-vertical and multi-media patterns of aniline accelerators/antioxidants in an urban estuary.

Aniline accelerators and antioxidants (AAs) are high-production-volume industrial additives that have recently attracted emerging concern given their ubiquity in environmental compartments and the associated (eco)toxic effects. Nonetheless, available information on the multi-media behavior of AAs and their transformation products (TPs) remains scarce. Therefore, we determined the residues of twenty-four AA(TP)s in paired dissolved phases (i.e., filtered water), suspended particulate matter (SPM), and sediment samples collected from the Yangtze River Estuary (YRE), a highly urbanized estuary in the East China. The median total concentrations of targeted compounds were 0.73 ng/g dw, 34.4 ng/L, and 39.6 ng/L in sediments, surface and bottom water, respectively. Diphenylamine (DPA) was the most abundant congener in SPM, while 1,3-diphenylguanidine (DPG) and dicyclohexylamine (DChA) dominated in the dissolved phases and sediments. Various anthropogenic emissions and (a)biotic degradation may collectively shape the matrix-specific accumulation patterns and spatial trends of these compounds across the YRE. However, the vertical patterns of AA(TP)s were obscure, probably due to the estuarine hydrodynamics and/or the modest sample size. The SPM fractions of AA(TP)s in water (Ф: 7.9-100%) and the sediment sorption coefficients (KOC: 0.01-6.56) both positively correlated with their hydrophobicity as indicated by the octanol-water partition coefficient (KOW). Moreover, risk quotients implied moderate to high aquatic toxicity posed by several AA(TP)s at certain YRE sites. The estimated total annual fluxes of our analytes transported via water and sediments towards the East China Sea were 5.90-365.5 tons and 4.23-1,100 kg, respectively. This work provides a systematic investigation of multi-media processes and ecological risks of AA(TP)s in a highly-urbanized estuary, contributing to holistic comprehension of these emerging contaminants in estuarine environments.

Evaluating the relative importance of predictors in Generalized Additive Models using the gam.hp R package.

Generalized Additive Models (GAMs) are widely employed in ecological research, serving as a powerful tool for ecologists to explore complex nonlinear relationships between a response variable and predictors. Nevertheless, evaluating the relative importance of predictors with concurvity (analogous to collinearity) on response variables in GAMs remains a challenge. To address this challenge, we developed an R package named gam.hp. gam.hp calculates individual R 2 values for predictors, based on the concept of 'average shared variance', a method previously introduced for multiple regression and canonical analyses. Through these individual R 2s, which add up to the overall R 2, researchers can evaluate the relative importance of each predictor within GAMs. We illustrate the utility of the gam.hp package by evaluating the relative importance of emission sources and meteorological factors in explaining ozone concentration variability in air quality data from London, UK. We believe that the gam.hp package will improve the interpretation of results obtained from GAMs.

Urbanization alters the relative importance of local and landscape factors affecting plant communities in the Tokyo megacity.

Plant communities are impacted by local factors (related to environmental filtering) and landscape factors (related to dispersal limitation). While many studies have shown that the relative importance of these factors in understanding plant community dynamics due to urbanization, little is known about how they are altered by urbanization-a significant threat to biodiversity. This study evaluates the relative importance of local environmental (local factors), landscape, and spatial (landscape factors) variables that influence plant communities in 34 urban green spaces comprising two different habitats (forests and grasslands) along the urban-rural gradients in the Tokyo megacity, Japan. To continuously assess the relative importance of each factor along the urban-rural gradients, we extracted 1000 landscapes within a certain range that contained several sites. Subsequently, the relative importance of each factor and urbanization rate (proportion of artificial built-up area) were estimated for each landscape. Our study found that the relative importance of both local and landscape factors decreased, while that of local factor for native species in forest habitats and that of landscape factors for native species in grassland habitats increased. Collectively, these findings suggest that city size and habitat characteristics must be considered when predicting changes in plant communities caused by urbanization.

Effect of uneven tolerance to human disturbance on dominance interactions of top predators.

Anthropogenic activities may alter felid assemblage structure, facilitating the persistence of tolerant species (commonly mesopredators), excluding ecologically demanding ones (top predators) and, consequently, changing coexistence rules. We aimed to determine how human activities influence intraguild relationships among top predators and their cascading effects on mesopredators, which remain poorly understood despite evidence of top carnivore decline. We used structural equation modeling at a continental scale to investigate how habitat quality and quantity, livestock density, and other human pressures modified the intraguild relations of the 3 species that are at the top of the food chain in the Neotropics: jaguars (Panthera onca), pumas (Puma concolor), and ocelots (Leopardus pardalis). We included presence-absence data derived from systematic studies compiled in Neocarnivores data set for these felid species at 0.0833° resolution. Human disturbance reduced the probability of jaguar occurrence by -0.35 standard deviations. Unexpectedly, the presence of sheep (Ovis aries) or goats (Capra aegagrus hircus) and jaguars was positively related to the presence of pumas, whereas puma presence was negatively related to the presence of ocelots. Extent of forest cover had more of an effect on jaguar (ß = 0.23) and ocelot (ß = 0.12) occurrences than the extent of protected area, which did not have a significant effect. The lack of effect of human activities on puma presence and the positive effect of small livestock supports the notion that pumas are more adaptable to habitat disturbance than jaguars. Our findings suggest that human disturbance has the potential to reverse the hierarchical competition dominance among large felids, leading to an unbalanced community structure. This shift disadvantages jaguars and elevates the position of pumas in the assemblage hierarchy, resulting in the exclusion of ocelots, despite their relatively lower susceptibility to anthropogenic disturbance. Our results suggest that conservation efforts should extend beyond protected areas to encompass the surrounding landscape, where complexities and potential conflicts are more pronounced.

Efectos de la tolerancia dispareja a las perturbaciones humanas sobre las interacciones de dominancia de los depredadores mayores Resumen Las actividades antropogénicas pueden alterar la estructura de las poblaciones de félidos, lo que facilita la persistencia de especies tolerantes (normalmente mesodepredadores), excluye a otras especies con exigencias ecológicas (depredadores mayores) y, en consecuencia, modifica las reglas de coexistencia. Buscamos determinar cómo influyen las actividades humanas sobre las relaciones entre gremios de los depredadores superiores y sus efectos en cascada sobre los mesodepredadores, que aún son poco conocidos a pesar de las pruebas del declive de los carnívoros superiores. Utilizamos modelos de ecuaciones estructurales a escala continental para investigar cómo la calidad y cantidad del hábitat, la densidad ganadera y otras presiones humanas modifican las relaciones entre gremios de las tres especies que se encuentran en la cima de la cadena trófica en el Neotrópico: jaguares (Panthera onca), pumas (Puma concolor) y ocelotes (Leopardus pardalis). Incluimos datos de presencia­ausencia derivados de estudios sistemáticos recopilados en el conjunto de datos Neocarnivores para estas especies de félidos con una resolución de 0.0833°. Las perturbaciones humanas redujeron la probabilidad de aparición del jaguar en ­0.35 desviaciones estándar. De forma inesperada, la presencia de ovejas (Ovis aries) o cabras (Capra aegargrus hircus) y jaguares tuvo una relación positiva con la presencia de pumas, mientras que la presencia de pumas tuvo una relación negativa con la presencia de ocelotes. La extensión de la cubierta forestal tuvo más efecto sobre la presencia de jaguares (ß = 0.23) y ocelotes (ß = 0.12) que la extensión del área protegida, que no tuvo un efecto significativo. La falta de efectos de las actividades humanas sobre la presencia del puma y el efecto positivo del ganado menor apoyan la idea de que los pumas son más adaptables a las perturbaciones del hábitat que los jaguares. Nuestros hallazgos sugieren que las perturbaciones humanas tienen el potencial de invertir la dominancia jerárquica de competencia entre los grandes félidos, lo que lleva a una estructura comunitaria desequilibrada. Este cambio perjudica a los jaguares y eleva la posición de los pumas en la jerarquía del ensamblaje, lo que excluye a los ocelotes, a pesar de su relativamente menor susceptibilidad a las perturbaciones antropogénicas. Nuestros resultados sugieren que los esfuerzos de conservación deberían extenderse más allá de las áreas protegidas para abarcar el paisaje circundante, donde las complejidades y los conflictos potenciales son más pronunciados.

Prediction of Drug-Induced Liver Injury: From Molecular Physicochemical Properties and Scaffold Architectures to Machine Learning Approaches.

The process of developing new drugs is widely acknowledged as being time-intensive and requiring substantial financial investment. Despite ongoing efforts to reduce time and expenses in drug development, ensuring medication safety remains an urgent problem. One of the major problems involved in drug development is hepatotoxicity, specifically known as drug-induced liver injury (DILI). The popularity of new drugs often poses a significant barrier during development and frequently leads to their recall after launch. In silico methods have many advantages compared with traditional in vivo and in vitro assays. To establish a more precise and reliable prediction model, it is necessary to utilize an extensive and high-quality database consisting of information on drug molecule properties and structural patterns. In addition, we should also carefully select appropriate molecular descriptors that can be used to accurately depict compound characteristics. The aim of this study was to conduct a comprehensive investigation into the prediction of DILI. First, we conducted a comparative analysis of the physicochemical properties of extensively well-prepared DILI-positive and DILI-negative compounds. Then, we used classic substructure dissection methods to identify structural pattern differences between these two different types of chemical molecules. These findings indicate that it is not feasible to establish property or substructure-based rules for distinguishing between DILI-positive and DILI-negative compounds. Finally, we developed quantitative classification models for predicting DILI using the naïve Bayes classifier (NBC) and recursive partitioning (RP) machine learning techniques. The optimal DILI prediction model was obtained using NBC, which combines 21 physicochemical properties, the VolSurf descriptors and the LCFP_10 fingerprint set. This model achieved a global accuracy (GA) of 0.855 and an area under the curve (AUC) of 0.704 for the training set, while the corresponding values were 0.619 and 0.674 for the test set, respectively. Moreover, indicative substructural fragments favorable or unfavorable for DILI were identified from the best naïve Bayesian classification model. These findings may help prioritize lead compounds in the early stage of drug development pipelines.

Discovery of perfluoroalkyl sulfonyl quaternary ammonium substances in the environment and their environmental behaviors.

A variety of per- and polyfluoroalkyl substances (PFASs) have been released into the environment via wastewater treatment plant (WWTP) effluent, with current target and nontarget analytical methods typically focusing on negatively ionized PFASs while largely overlooking positively ionized ones. In this study, five cationic PFASs, perfluoroalkyl sulfonyl quaternary ammonium substances (PFAQASs), were first identified in surface water impacted by the WWTP effluent, applying a metabolomics-based nontarget analysis method. Environmental behaviors of identified novel PFAQASs were further investigated. In surface water, sediment, and fish (Coilia mystus) samples collected from the Yangtze River, 8:3 PFAQA was consistently the predominant PFAQASs, with the mean concentrations of 90 ng/L (< LOD-558 ng/L), 92 ng/g dw (< LOD-421 ng/g dw), and 2.3 ng/g ww (< LOD-4.6 ng/g ww), respectively. This study highlights the necessity to discover other cationic PFASs in the environment. Among PFAQASs, 8:4 PFAQA (4.2, range 3.4 - 4.6) had the highest mean sediment-water partitioning coefficient (log Koc), followed by 8:3 PFAQA (3.9, 2.8 - 4.5) and 6:3 PFAQA (3.7, 3.3 - 4.1). The log Koc of PFAQASs showed a general increase trend with the increasing carbon chain length. Mean bioaccumulation factor (BAF) values of PFAQASs calculated in the collected fish from the Yangtze River ranged from 1.9 ± 0.32 (4:3 PFAQA) to 2.9 ± 0.34 (8:4 PFAQA). The mean BAF values of PFAQASs generally increased with the carbon chain length. Further studies are warranted to elucidate the environmental fate, potential toxicity, and human exposure implications for these identified novel PFASs.

A General Bayesian Functional Spatial Partitioning Method for Multiple Region Discovery Applied to Prostate Cancer MRI.

Current protocols to estimate the number, size, and location of cancerous lesions in the prostate using multiparametric magnetic resonance imaging (mpMRI) are highly dependent on reader experience and expertise. Automatic voxel-wise cancer classifiers do not directly provide estimates of number, location, and size of cancerous lesions that are clinically important. Existing spatial partitioning methods estimate linear or piecewise-linear boundaries separating regions of local stationarity in spatially registered data and are inadequate for the application of lesion detection. Frequentist segmentation and clustering methods often require pre-specification of the number of clusters and do not quantify uncertainty. Previously, we developed a novel Bayesian functional spatial partitioning method to estimate the boundary surrounding a single cancerous lesion using data derived from mpMRI. We propose a Bayesian functional spatial partitioning method for multiple lesion detection with an unknown number of lesions. Our method utilizes functional estimation to model the smooth boundary curves surrounding each cancerous lesion. In a Reversible Jump Markov Chain Monte Carlo (RJ-MCMC) framework, we develop novel jump steps to jointly estimate and quantify uncertainty in the number of lesions, their boundaries, and the spatial parameters in each lesion. Through simulation we show that our method is robust to the shape of the lesions, number of lesions, and region-specific spatial processes. We illustrate our method through the detection of prostate cancer lesions using MRI.