Average Enrichment Factor Research Articles

Pollution of Heavy Metals in Topsoil of Remote Mountainous Areas in Western Yunnan-Guizhou Plateau

Heavy metals from anthropogenic emissions have had a negative impact on the ecological environment in remote regions. A total of 69 topsoil samples were collected from 13 remote mountainous areas in the western Yunnan-Guizhou Plateau at altitudes of 2 563-4 037 m, and the concentrations of ten heavy metals in the samples were determined. Enrichment characteristics and pollution sources of heavy metals in topsoil were discussed by referencing the enrichment factor （EF）, positive matrix factorization （PMF）, and Pb isotopes. The results showed that the average concentrations of Al, Fe, Cu, V, and Zn in the topsoil were lower than the soil background values in Yunnan Province； the average concentrations of Ni and Pb were similar to the background values； and the average concentrations of Cd, Cr, and Hg were 1.8-3.6 times higher than the background values. The average EF values of Pb, Cr, and Ni were 3.8, 3.4, and 2.3, respectively, showing moderate enrichment according to the EF classification criteria； the average EF values of Cd and Hg were 15.2 and 10.0, reflecting significant enrichment； and the average EF values of the other metals ranged from 1.1 to 1.9, displaying none-weak enrichment. Combining the comparisons of heavy metal concentrations and ratios in topsoil and bedrock and the EF and PMF results, Al, Fe, V, Cr, Cu, Ni, and Zn in topsoil were considered primarily from detrital sources, and the spatial concentration variations of the metals should have been mainly regulated by the parent material. Cadmium, Hg, and Pb were obviously polluted by anthropogenic emissions, and the main sources were non-ferrous metal smelting and coal combustion. The areas with relatively high Cd, Hg, and Pb pollution were mainly distributed in the Jiaozi snow mountain, Bitahai watershed, Luoji Mountain, and Laojun Mountain areas. Anthropogenic emissions contributed 23.8% of the accumulation of heavy metals in the topsoil.

Reliability of AlphaFold2 Models in Virtual Drug Screening: A Focus on Selected Class A GPCRs.

Protein three-dimensional (3D) structure prediction is one of the most challenging issues in the field of computational biochemistry, which has overwhelmed scientists for almost half a century. A significant breakthrough in structural biology has been established by developing the artificial intelligence (AI) system AlphaFold2 (AF2). The AF2 system provides a state-of-the-art prediction of protein structures from nearly all known protein sequences with high accuracy. This study examined the reliability of AF2 models compared to the experimental structures in drug discovery, focusing on one of the most common protein drug-targeted classes known as G protein-coupled receptors (GPCRs) class A. A total of 32 representative protein targets were selected, including experimental structures of X-ray crystallographic and Cryo-EM structures and their corresponding AF2 models. The quality of AF2 models was assessed using different structure validation tools, including the pLDDT score, RMSD value, MolProbity score, percentage of Ramachandran favored, QMEAN Z-score, and QMEANDisCo Global. The molecular docking was performed using the Genetic Optimization for Ligand Docking (GOLD) software. The AF2 models' reliability in virtual drug screening was determined by their ability to predict the ligand binding poses closest to the native binding pose by assessing the Root Mean Square Deviation (RMSD) metric and docking scoring function. The quality of the docking and scoring function was evaluated using the enrichment factor (EF). Furthermore, the capability of using AF2 models in molecular docking to identify hits with key protein-ligand interactions was analyzed. The posing power results showed that the AF2 models successfully predicted ligand binding poses (RMSD < 2 Å). However, they exhibited lower screening power, with average EF values of 2.24, 2.42, and 1.82 for X-ray, Cryo-EM, and AF2 structures, respectively. Moreover, our study revealed that molecular docking using AF2 models can identify competitive inhibitors. In conclusion, this study found that AF2 models provided docking results comparable to experimental structures, particularly for certain GPCR targets, and could potentially significantly impact drug discovery.

Preferential Partitioning of Per- and Polyfluoroalkyl Substances in Freshwater Ice.

Millions of lakes worldwide freeze, yet the fate of per- and polyfluoroalkyl substances (PFAS) in ice in freshwater systems is poorly understood. We quantified concentrations of 36 PFAS, dissolved organic carbon (DOC), and inorganic ions in ice and water in seven freshwater lakes to investigate the preferential exclusion of ions during freezing. PFAS concentrations in ice are typically lower than in the water column, demonstrating that these chemicals are excluded from ice as it freezes. However, there is preferential partitioning of both PFAS and DOC relative to cations with average sodium-normalized enrichment factors (EF) ranging from 2.74 for perfluorobutanoate (PFBA; a C4 perfluorocarboxylic acid) to 4.01 for perfluorooctanesulfonate (PFOS; a C8 perfluorosulfonic acid), with a similar EF value of 4.14 for DOC. Laboratory experiments and seasonal measurements of PFAS in the water column indicate that PFAS concentrations in ice are a function of aqueous PFAS concentrations, with lower EF values observed in waters with higher PFAS concentrations. Understanding PFAS behavior in freshwater ice is important for predicting contaminant fate during winter and spring periods, with implications for exposure to PFAS during the winter and release of PFAS when ice melts in freshwater systems.

Versatile injector for inline renewable solid-phase extraction: Application to cyclodextrin-based bioaccessibility assessment in environmental solids

BackgroundSolid phase extraction (SPE) is a standard sample preparation technique in HPLC workflows. Inline cartridges are high-performance alternatives to manual or robotic systems but at long term, they suffer from irreversible sorption of matrix components and sorbent compaction. Bead injection (BI) is a niche fluidic technique that allows renewing a sorbent bed through the manipulation of its suspension. However, there is a need for a versatile and reliable tool in HPLC that can exchange the inline sorbent automatically, resorting to inexpensive and assorted bulk sorbents. ResultsWe present a new flow path for a liquid chromatographic injector to perform inline micro-solid phase extraction. The sample is processed at real time, trapping the analytes and discarding the matrix. Cleaning the matrix and injecting 10 μL of sample takes 70 s, comparable with the injection in commercial HPLC systems. If the aim is to preconcentrate the analytes, average enrichment factors of 250 have been obtained after processing sample volumes of 3200 μL in 16 min (interleavable with the chromatographic step), keeping the peak position and width independent of the injected volume (compared to large volume direct injection).The desired bed mass is automatically and pressure-driven manipulated in the valve, retained by an inline frit, and optionally, after the analysis, removed by forward flow.The chromatographic performance of the new design is compared to the standard 6-port, 2-position HPLC injector. As a case study, we have monitored the extraction kinetics of a cyclodextrin-based bioaccessibility extraction test of persistent organic contaminants in soil, by extracting several fractions in valve, process them with inline SPE with a balanced hydrophilic-hydrophobic reversed-phase sorbent, and inject the bioaccessible compounds into HPLC. Aiming at avoiding carryover, the sorbent bed (ca. 3 mg) is exchanged before every run. It should be noted that this contribution focuses on HPLC, but other non-separative techniques, such as Flow Injection Analysis, can equally benefit from this injection platform. SignificanceThis contribution reports the first use of inline BI-solid phase extraction in HPLC workflows, without heart-cut eluate injection, in which the sorbent can be exchanged automatically by forward flow. This performance is enabled by prototyping a valve that can autonomously swap sorbents in real-time for diverse samples, as a cartridge exchanger, but using cost-effective and environmentally friendlier bulk sorbents (bed masses from sub-mg to 5 mg) without requiring additional hardware.

After-effects of a closed copper mine: detailed analysis of environmental impacts in soil and plant samples

In several countries around the world, abandoned mining sites are blighted by pollution from metal and metalloids. Generated by mining processes, toxic pollutants have lasting effects on the ecosystem. The study examined the environmental impact of waste from a copper mine that was operated by the Caucasus Copper Limited Company between 1905 and 1928, revised and commissioned by Etibank in 1936, and ceased operations 75 years ago. Soil and plant samples (needles of Scotch pine, Pinus sylvestris L.) were collected from five specific regions around the mine and the levels of potentially toxic elements (PTEs) were determined, including As, Zn, Pb, Cd, Ni, Mn, Cr, Cu, Al, and Fe. The data obtained were used to calculate the enrichment factor (EF), geo-accumulation index (Igeo), contamination factor (CF), ecological risk index (ERI), human health risk index (BCF), and plant enrichment factor (EFPlant). In soil samples, the average EF values of certain elements such as As (453), Cu (59.9), Pb (30.7), Zn (5.26) were detected at high levels. However, average Igeo values indicate high pollution levels for As (8.25), Cd (6.72), Cu (4.94), Pb (4.33) and Zn (2.42), indicating the existence of serious ecological risks in the affected areas. Additionally, the average CF values indicate serious pollution levels from heavy metals such as As (1605), Cd (584), Pb (99.4), Cu (81.9), and Zn (14.6), highlighting the extensive pollution situation resulting from mining activities. Meanwhile, average ERI values indicate that Cd, As, Cu, and Pb pose serious ecological risks in the study areas.These PTEs were found in high concentrations in the waste tail and dump. Furthermore, the analysis determined that there was enrichment for Mn, Cd, Al, Cu, Pb, and Fe elements in plant samples. These PTEs have the potential to spread more widely depending on seasonal conditions and local topography. This situation demonstrates the need to measure metal and metalloids concentrations at certain times, taking into account the potential for environmental pollution of surface runoff water and underground resources in areas with high drainage potential from acid mines, such as at the Kuvarshan mine tailings site.

Assessment of potentially toxic elements (PTEs) in atmospheric dry deposition of Hamedan Metropolis, west of Iran: pollution status, spatiotemporal variation, health risk implications, and source identification.

The present study was designed to assess concentrations, contamination levels, spatiotemporal variations, health hazards and source apportionment of potentially toxic elements (As, Cd, Co, Cr, Cu, Mn, Ni, Pb, Zn, and V) of atmospheric dry deposition (ADD) in Hamedan Metropolis. In so doing, a total of 144 atmospheric dry deposition samples were collected from 12 sites during four seasons in 2023. The concentrations of the analyzed PTEs in dry deposition samples were determined using ICP-OES after samples were digested with acid. The results illustrated that the average contents of As, Cd, Cr, Cu, Ni, Pb, and Zn with 4.52, 0.591, 4.01, 36.5, 42.5, 10.9, 84.6, 69.6, 178, and 3.91mg/kg, respectively, were higher than those in the background samples reported for Iran, which could indicate the anthropogenic origin of these PTEs. The highest quantities of the tested PTEs in various seasons were observed in summer and/or fall samples and their highest amount in various functional regions pertained to the samples collected from the commercial or industrial regions, showing the effect of seasonal changes on emission sources and human inputs. Values of average contamination factor (CF), geo-accumulation index (I-geo), and enrichment factor (EF) ranged from 0.013 to 4.45, - 7.07 to 1.56, and 0.120 to 41.3, respectively, showing 'slight to high' pollution, 'unpolluted to moderately polluted', and 'no enrichment to very severe enrichment' levels, respectively. The pollution load index (PLI) with an average value of 0.680 reflected slight pollution levels in the entire study area. The average hazard index (HI) values of the tested PTEs for the residents were all within the safe limit (< 1). Additionally, the total carcinogenic risk (TCR) values showed that the carcinogenic risk of As, Cr and Ni for both target groups were at an acceptable level. Based on the positive matrix factorization (PMF) model, non-exhaust emissions and natural sources, fossil fuel combustion and industrial emissions, and traffic sources were identified as the primary contributors to ADD pollution, accounting for 26%, 38%, and 36%, of the total pollution respectively. In conclusion, further research is recommended to investigate the source-oriented ecological and health risks associated with atmospheric dry deposition pollution.

Distribution Characteristics and Assessment of Heavy Metal Pollution in Sediments of Fengyuan River, Guangdong

Mining activities and industrial production discharges often generate heavy metal pollution and pose serious environmental impacts. It is of great significance to study the pollution status and sources of heavy metals in polluted rivers for environmental pollution control. This paper determines the concentration of 34 heavy metals, including As, Cd, Cr, Cu, Ni, Pb, and Zn, in the Fengyuan River and tailing pond in Yunfu City, Guangdong Province. The potential ecological risk index (RI) and integrated pollution index (IPI) were used to evaluate the spatial distribution and pollution levels of heavy metals, and the possible source and enrichment of heavy metal were identified and assessed using enrichment factor (EF). The results showed that Cd and Tl in the slag of the tailings pond were the most serious; The potential ecological risk index indicates that Cd in the sediment of the Fengyuan River is a very severe ecological risk, As and Pb caused heavy and moderate ecological risk, respectively, while, Co, Cr, Cu, Mn, Ni, V, and Zn constituted mild ecological risks; The integrated pollution index shows that all the sampling sites are above high pollution. The average enrichment factor of Cd in surface sediments reached 28.11. The EF values of As, Cu, Mn, Pb, and Zn were all greater than 1. The RI, IPI, and EF produced similar levels of heavy metal pollution in sediments, thereby confirming each other’s results, indicating that the Fengyuan River is heavily contaminated, and As, Cd, Mn, Pb, and Zn were likely to have an effect on the aquatic ecosystem. According to principal component and hierarchical cluster analyses, the Fengyuan River may contain heavy metals from a variety of sources, such as tailings ponds, industrial parks, chemical effluent, and more. In addition, correlation analysis indicates that total organic carbon is significantly correlated with the concentrations of As and Cr, respectively, and combining EF suggests that cluster 1 containing As, Mn, and Pb and cluster 2 containing Cd and Zn may be derived from similar anthropogenic sources. This study can provide meaningful basic information for environmental development planning and decision-making associated with human health in the region.

Characteristics of Soil Heavy Metal Pollution and Health Risks in Chenzhou City

The objective of this inquiry is to illuminate the attributes of heavy metal contamination and evaluate the potential ecological hazards inherent in the surface soil of Chenzhou City. A comprehensive analysis was conducted on 600 systematically collected soil samples within the study area, utilizing enrichment factors, geo-accumulation indices, comprehensive pollution indices, potential ecological hazard indices, and health risk assessment models to evaluate the degree of heavy metal contamination in the soil, potential ecological risks, and associated health hazards. The findings reveal that the average enrichment factor (EF) for each heavy metal is below 2, with the hierarchy from highest to lowest being Hg &gt; Cd &gt; Cu &gt; Pb &gt; Ni &gt; Zn &gt; Cr &gt; As. Approximately 78.67% of soil samples exhibit no pollution to weak pollution levels based on heavy metal enrichment factors. Moreover, the comprehensive pollution index (IPIN) indicates that 95.17% of soil samples are within safe and pollution-free levels, indicating an overall environmentally secure setting. However, 2.67% of samples display heightened potential ecological risk levels, primarily concentrated in the southwestern region of the study area, influenced by nearby industrial activities. Additionally, it is noteworthy that both the non-carcinogenic and carcinogenic health hazards emanating from soil heavy metals to adult individuals lie within tolerable thresholds. Among these, arsenic (As), chromium (Cr), and lead (Pb) have been discerned as the principal non-carcinogenic agents. It is of particular significance that only a solitary soil specimen, located in the southwestern quadrant of the investigative region, manifests detectable health perils for children.

Geochemical and Environmental Evaluation of the Copper Element in the Surface Soil and Its Health Effects in Selected Areas of Kirkuk Governorate

To assess the extent of copper contamination in the surface soil and its effects on human health in selected areas of Kirkuk Governorate, several geochemical analyzes and environmental assessments were performed. Twenty-two (22) surface soil samples were collected and analyzed using an inductively coupled plasma mass spectrometer. The results showed that the average concentration of copper in the study area was (42.64 ppm), and its highest value was in the (H19) site represented in the Benji Ali area (129.7 ppm). In (H11) site, with a concentration of (88.8 ppm), which represents an industrial neighborhood area, and the reason is due to it being a polluted industrial area, which is higher than the permissible natural values, amounting to (20 ppm). In the soil, the element copper, which indicates a potential danger to the environment, as well as the average values of the soil accumulation index showed that it is unpolluted to medium pollution, while the value of the average enrichment factor was medium enrichment, and also the average of the environmental hazard index showed potential moderate environmental risks, and it was found Exposure through inhalation (CDIinh) is more effective in adults and children with copper than through skin contact (CDIdermal) and ingestion (CDIing). And it was found that the values (HI) are greater than one for the studied copper element for both children and adults, which indicates The presence of carcinogenic health risks of the copper element on humans in the study area, and it was found that children are particularly vulnerable to the effects of copper because they are still developing.

Türkiye'deki Ocaklardan Alınan Doğal Kil Mineral Örneklerinde Ağır Metal Konsantrasyonlarının Belirlenmesi

Environmental pollution of heavy metals is increasingly becoming a problem and has become of great concern due to the adverse effects it is causing around the world. Today, various chemical, biological, and physical pollutants arising as a result of rapidpopulation growth, industrialization, and excessive mining activities have become a major problem that adversely affects people, animals, plants, organisms, and ecosystems all over the world. Sepiolite is a clay mineral containing hydrated magnesium silicate and widely used in construction, agriculture, food, fertilizer, pharmaceutical, detergent, cosmetics, paint, paper, etc. The average concentrations of Al, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, As, Rb, Sr, Zr, Cd, Sn, Ba and Pb analyzed in sepiolite samples collected from three quarries (Polatlı, Beylikova, and Sivrihisar) located in the Central Anatolian Region of Turkey using EDXRF spectroscopy were found as 5456.5, 361.0, 42.0, 15.5, 65.2, 3831.5, 8.6, 23.7, 7.8, 11.8, 5.3, 13.7, 1183.2, 25.3, 3.7, 7.2, 131.9 and 5.3 mg/kg, respectively. The average enrichment factor values of V, Cr, Co, Ni, Cu, Zn, As, Sr, Cd, Sn, Ba, and Pb indicated minimal to extremely high enrichment in sepiolite. The values of non-carcinogenic risk index and cancer risk estimated to evaluate potentially health risks caused by PTEs in sepiolite samples were within the acceptable limit and the safe range except for the Beylikova quarry.

Status, Source, and Risk Assessment of Heavy Metal(Loid)s and Polycyclic Aromatic Hydrocarbons (PAHs) in the Street Dust of Ilam, Iran

A total of 25 Ilam street dust specimens were sampled to investigate the possible ecological and health risks of heavy metal(loid)s and polycyclic aromatic hydrocarbons (PAHs). We found that the average concentrations of heavy metal(loid)s, namely Pb, Zn, Cu, Cr, Cd, Ni, V, and As, were 52, 213, 63, 46, 0.4, 44, 31, and 5 mg/kg, respectively. The average concentration of all heavy metal(loid)s except for Cr and V was several times higher than the baseline values. We evaluated Zn and Pb in the region using the average enrichment factor (EF) and pollution index (PI); the Nemerow integrated pollution index (NIPI) indicated that 76% of the samples had high degrees of pollution. According to principal component analysis (PCA), three principle components are involved in the heavy metal(loid) pollution of Ilam street dust. For example, the pollution sources of Cu, Cr, Cd, and Ni likely originated from anthropogenetic origins, including traffic, tire depreciation, and gasoline use. The sources of Pb and Zn were other anthropogenic activities, such as metal corroding and the combustion of garbage and gases from industries, while V and As were probably from natural sources. The range of sum over 11 PAHs was 167–11,497 μg/kg with a mean of 2242 μg/kg. The concentration of low molecular weight (LMW) PAHs averaged 1471 μg/kg, accounting for 66% of the total PAHs; their sources were mainly associated with combustion and pyrogenic emissions. The PCA also revealed that PAHs mainly originated from burning fossil fuels. The values of RQ∑PAHs (MPCs) and RQ∑PAHs (NCs) were respectively >1 and ≥800, indicating a high ecosystem risk for PAHs. Mean values for RQ∑PAHs (MPCs) and RQ∑PAHs (NCs) were 4 and 1021, respectively, implying that Ilam street dust poses a relatively high ecosystem risk of PAHs. Street dust PAHs’ toxic equivalency quotient (TEQ) varied from 26 to 199 μg/kg. The total cancer risk was 3.92 × 10−4 and 4.06 × 10−4 for adults and children, respectively, indicating that the potential for cancer risk is very high through dust dermal contact and ingestion.

Historical trend of heavy metals in mangrove sediment from Nusa Lembongan, Bali using 210Pb-geochronology

Mangrove sediment is a natural filter for retaining pollutants before entering the coastal area and ocean. This study collected sediment cores from a Marine Protected Area (MPA) in Nusa Lembongan, Bali, to establish 210Pb geochronology and heavy metals records. Alpha spectrometry and Instrumental Neutron Activation Analysis (INAA) were used to determine 210Pb and heavy metals (Co, Cr, Fe, Hf, Sb, Sc, Se, and Zn), respectively. The Contamination Factor (CF), Enrichment Factor (EF), and Geo-accumulation Index (I_geo) were assessed. The result shows that 210Pb provided records of sediment accumulation spanning approximately 100 years. The vertical profiles of all heavy metals from the 1910s to the 1930s were slightly constant. From the 1930s to the 1990s, the profiles of Co, Cr, Hf, Sb, Sc, and Zn slightly increased; meanwhile, Fe and Se were slightly constant. From the 1990s to 2017, all heavy metals decreased gradually. Based on the CF, heavy metals Cr, Hf, Sb, Sc, and Zn were categorized as moderate contamination, and Co, Fe, and Se were low contamination. The average EFs of all heavy metals suggested their origin was derived from crustal material. In the I_geo index, only Sb was classified as moderate pollution, while the other heavy metals were not pollutants.

Solid phase microextraction of some polycyclic aromatic hydrocarbons based on hydrogel containing nanohydroxyapatite and modified multi-walled carbon nanotubes composite coated on steel wire followed by GC–MS

In this work, a new hydrogel nanocomposite consisting of hydroxyapatite nanoparticles (nHA) and modified carbon nanotubes (mCNTs) was successfully fabricated, using a layer-by-layer strategy through the electrodeposition method on a stainless-steel wire. The nanocomposite has a good adhesion onto the steel surface with high thermal stability, a long lifespan, and a porous structure with high extraction capacity. An experimental design approach was used to optimize the fiber coating, and the significant parameters in the Polycyclic Aromatic Hydrocarbons’ (PAHs’) extraction. Validation parameters showed that the optimized method has a wide linear range (0.01–0.5 μg/ml), low limits of detection (Naphthalene (Nap) = 0.0026, Fluorene (Flu) = 0.0026 and Anthracene (Ant) = 0.0029 ng, (RSD less than 40%), and average enrichment factor of 96 acceptable repeatability. The developed nanocomposite was successfully applied to extract the PAHs from some real samples including coffee, bread, kebab, hot dog, roast chicken and hookah water. The relative recoveries obtained by spiking the target analytes in food samples were in the range 58.9–92.4%.

Determination of the Distribution and Sources of Inorganic Pollutants in Particular Material in the Atmosphere of Istanbul

In this study, metal analyzes were made on filtered samples belonging to different periods of 2017 and 2018 at the air quality stations in Yenibosna, Aksaray and Kadıköy in Istanbul, and were evaluated together with sulfate, nitrogen oxides, carbon monoxide and ozone parameters published by the Istanbul Metropolitan Municipality. Correlations among the metals and among gases were calculated. Considering all the data, the heavy metals with the highest correlation were Fe-Cu (0.93) and Mn-Zn (0.80). In order to determine whether the metal analysis results are at the level of pollution, the enrichment factor was calculated by taking the aluminum element as a reference. The elements that was seen enrichment in all stations are Cd, Zn, Cu and Pb. In addition, the ratios of the average enrichment factors to each other were calculated in order to determine the changes in the compared periods (summer-winter or months) at the stations. In the Aksaray station, where summer-winter comparison was made, the metals with the highest enrichment in winter were Pb and Ni. In order to see the effect of the quarantines applied periodically throughout the country due to the Covid-19 pandemic on the air pollution in Istanbul, the pollutant gas data shared by the IMM AQMC for 2019, 2020 and 2021 years were evaluated and seen that different situations at each station. In Kadıköy station, both the lowest CO and the highest NO and NOx (although they decreased significantly) emissions were determined in 2021.

Using multiple normalization procedures and contamination indices in the assessment of trace metal(loid) contents of the surface sediments of Lake Xingyun, southwestern China

Trace metal(loid) (TM) contamination, especially of aquatic ecosystems, is a global ongoing environmental problem. Fully and accurately determining their anthropogenic sources is a key requirement for formulating remediation and management strategies. Herein, we developed a multiple normalization procedure, combined with principal component analysis (PCA) to assess the influence of data-treatment and environmental factors on the traceability of TMs in surface sediments of Lake Xingyun, China. Multiple contamination indices, i.e., Enrichment factor (EF), Pollution Load Index (PLI), Pollution Contribution Rate (PCR) and Exceeded multiple discharge standard limits (BSTEL) suggest that contamination is dominated by Pb with the average EF exceed 3, especially within the estuary aeras with the PCR >40 %. The analysis demonstrates that the mathematical normalization of data, which adjusts it for various geochemical influences, has a significant effect on analysis outputs and interpretation. Routine (Log) and extreme (outlier removing) transformations may mask and skew important information contained within the original (raw) data, which create biased or meaningless principal components. Granulometric and geochemical normalization procedures can obviously identify the influence of grain size and other environmental impact on TM contents in principal components, but incorrectly explains the potential sources and contamination on different sites. Reducing the influence of organic matter by normalization allowed the mineralogy, bio-degradation, salinity, and anthropogenic sources associated with local sewage and anthropogenic smelting to be identified and interpreted more clearly. Moreover, the co-occurrence network analysis also confirms that the influence of grain size, salinity, and organic matter content are the primary factors controlling the spatial variability in the type and concentrations of TMs.

ProfhEX: AI-based platform for small molecules liability profiling

Off-target drug interactions are a major reason for candidate failure in the drug discovery process. Anticipating potential drug’s adverse effects in the early stages is necessary to minimize health risks to patients, animal testing, and economical costs. With the constantly increasing size of virtual screening libraries, AI-driven methods can be exploited as first-tier screening tools to provide liability estimation for drug candidates. In this work we present ProfhEX, an AI-driven suite of 46 OECD-compliant machine learning models that can profile small molecules on 7 relevant liability groups: cardiovascular, central nervous system, gastrointestinal, endocrine, renal, pulmonary and immune system toxicities. Experimental affinity data was collected from public and commercial data sources. The entire chemical space comprised 289′202 activity data for a total of 210′116 unique compounds, spanning over 46 targets with dataset sizes ranging from 819 to 18896. Gradient boosting and random forest algorithms were initially employed and ensembled for the selection of a champion model. Models were validated according to the OECD principles, including robust internal (cross validation, bootstrap, y-scrambling) and external validation. Champion models achieved an average Pearson correlation coefficient of 0.84 (SD of 0.05), an R2 determination coefficient of 0.68 (SD = 0.1) and a root mean squared error of 0.69 (SD of 0.08). All liability groups showed good hit-detection power with an average enrichment factor at 5% of 13.1 (SD of 4.5) and AUC of 0.92 (SD of 0.05). Benchmarking against already existing tools demonstrated the predictive power of ProfhEX models for large-scale liability profiling. This platform will be further expanded with the inclusion of new targets and through complementary modelling approaches, such as structure and pharmacophore-based models. ProfhEX is freely accessible at the following address: https://profhex.exscalate.eu/.

Determination of geochemical baseline and pollution of soil heavy metals in Suzhou, China

To investigate the enrichment of soil heavy metals, 50 soil samples were collected and the vanadium (V), chromium (Cr), zinc (Zn), lead (Pb), copper (Cu) and arsenic (As) contents were measured by using an X-ray fluorescence spectrometer. The environmental geochemical baseline values of heavy metals were determined by using standardised methods, and the pollution and enrichment degrees of heavy metals were evaluated based on the geoaccumulation index method and enrichment factor method. The results show that the vanadium, chromium, copper, zinc, lead and arsenic contents vary widely, with mean values of 81.32, 65.54, 17.16, 49.28, 20.04 and 11.68 mg/kg, respectively. Except for arsenic, the average values of the other five elements are lower than the soil background values of Anhui Province. The results of the standard reference method indicate that the six heavy metal elements have a strong correlation with iron (Fe), and the baseline values of heavy metals are 81.33, 65.56, 17.18, 49.29, 20.04 and 11.67 mg/kg, respectively. The mean values of Igeofor the six heavy metals are less than 0, indicating that there is no pollution of heavy metals in the soil of Suzhou. The average enrichment factor is greater than 1, with slight enrichment, and the interference of human activities on soil heavy metals is not obvious.

Contamination and Ecological Risk Evaluation of Metals in Sediments from a Wetland of International Importance (Ramsar Site)

Wetlands are highly productive and diverse ecosystems providing home to thousands of organisms. These ecosystems reduce water pollution, sequester carbon, support livelihoods, and increase food security. However, these ecological functions are being impeded due to increased levels of metals in the environment. Therefore, the primary objective of this study was to evaluate the degree of metal contamination in the surface sediment of a wetland, Tanguar Haor, for the first time. The result demonstrated that the mean concentrations of Fe, Cu, Zn, As, Pb and Hg varied from 13140.39 to 45675, 40.07 to 46.29, 47.60 to 57.15, 18.89 to 35.23, 1.24 to 2.64, and 0.35 to 0.42, respectively. The concentration of As was found to be higher than the average shale value. The concentration of Cu (44.19 μg/g) and Hg (0.38 μ/g) was very close to the shale value (45 μg/g and 0.40 μg/g, respectively), indicating a moderate level of contamination. The contamination level was further evaluated by multi-indices, e.g., the contamination factor (CF), the enrichment factor (EF), and the geo-accumulation index (Igeo). The average EF values for As (115.41), Cu (57.68), and Hg (55.47) were &gt;50, indicating a high degree of contamination (extremely severe enrichment). However, CF values showed varied levels of pollution; for example, the majority of the area was only somewhat contaminated with As, Cu, and Hg, but less contaminated with Fe, Zn, and Pb. According to Igeo, sampling sites were found to be unpolluted or less polluted by heavy metals. Based on potential ecological risk assessment (PERI), the degree of risk from the six heavy metals decreased in the following sequence: As &gt; Cu &gt; Zn &gt; Pb &gt; Cr &gt; Ni. PERI values indicated the study area has been exposed to moderate risk to As and low risk to other metals. This study provides an opportunity for frequent monitoring of heavy metals in this ecologically critical environment, and thus curbing heavy metal pollution.

Contamination and risk surveillance of potentially toxic elements in different land-use urban soils of Osogbo, Southwestern Nigeria.

The concentrations of potentially toxic elements (PTEs) and their contamination indices were determined in urban soil from five different land-use zones, namely municipal solid waste landfill (MWL), industrial area (INA), heavy traffic area (TRA), residential area with commercial activities (RCA), and farmland (FAL) in Osogbo Metropolis. Ecological and human health risk assessments were also evaluated. Based on the average concentrations, the highest values of As, Cr, Cu, Fe, Mn, Ni, Pb, V, and Zn were found at INA, while the maximum concentrations of Ba, Cd, and Co were observed at MWL. The average enrichment factor (EF) values of Cd, Cu, Pb, and Zn showed very high to extremely high enrichment in the soils of INA, MWL, TRA, and RCA, while the EF values of Ba, Co, Cr, Fe, Ni, and V were significantly to moderately enriched in the aforementioned land-use zones. This trend was consistent with the average contamination factor (Cf) values of Cd, Cu, Pb, and Zn, which indicated considerable to very high contamination at INA, MWL, TRA, and RCA. However, Cf values of Ba, Co, Cr, Fe, Ni, and V had moderate contamination variously at the different land-use zones. Furthermore, the potential ecological risk factor (Eri) values for all the PTEs were < 40, which indicated low Eri, except for Cd and to some extent Pb. The Eri value of Cd was high to very high at MWL, INA, TRA, and RCA, and low at FAL, while Eri of Pb was only moderate at INA. Assessment of health quotient (HQ) of non-carcinogenic health risks was within acceptable limit (< 1) for most of the PTEs in the different zones for adults and children, except the maximum HQ value of Pb at INA (HQ = 1.0), which was beyond the acceptable limit for children. The carcinogenic risk was within the acceptable limit (1.0 × 10-6) in all the zones, except INA. This may pose health challenges to children in the vicinity of the pollution sources. Continuous monitoring of PTEs to reduce exposure to PTE should be considered.

Distribution characteristics and ecological risk assessment of heavy metals in sediments of Shahe reservoir

Shahe Reservoir of Northern Canal Basin was selected as the study area. Nineteen surface (0~20 cm) sediment samples and three sediment core samples were collected to analyze the spatial distribution characteristics of As, Cd, Cu, Mn, Pb and Zn in the sediments. The geo-accumulation index, potential ecological risk index and risk assessment code were used to evaluate heavy metal pollution, as well as its potential risk was analyzed according to the speciation of heavy metals. Results showed that the average enrichment factors of heavy metals compared to the background value in soil of Beijing were ranked at the order as the point source pollution area > the central area of the reservoir > the downstream area of the reservoir > the Nansha River > the upstream area of the reservoir > the Beisha River, namely, 2.57 times, 2.06 times, 1.97 times, 1.95 times, 1.87 times and 1.85 times, respectively. The sediment core samples in the central area of the reservoir and the inlet of the Beisha River showed a trend of increasing firstly and then decreasing with the change of depth. Pollution assessment results showed that sediment was moderately contaminated or moderately to strongly contaminated by As, but the other heavy metals were not polluted or lightly polluted. The potential ecological risk index of all sampling sites was less than 150, showing a low ecological risk. As Cr and Cu were mainly in the speciation of residues, with low bioavailability. Although the content of Mn and Zn were low, they showed high bioavailability. Based on correlation analysis and principal component analysis, it was speculated that the sources of various heavy metal pollution in the sediment were similar, which were possibly input from the external wastewater. The heavy metals in sediment were positively related to nutrients and organic matter, indicating that all of them were mostly from the same point polluted sources.