Sedimentation of metals in Sundarban mangrove ecosystem: Dominant drivers and environmental risks.

Metal contamination from upstream river water is a threat to coastal and estuarine ecosystem. The present study was undertaken to unveil sedimentation processes and patterns of heavy metal deposition along the salinity gradient of a tropical estuary and its mangrove ecosystem. Sediment columns from three representative sites of differential salinity, anthropogenic interference, and sediment deposition pattern were sampled and analyzed for grain size distribution and metal concentrations as a function of depth. Sediments were dominantly of silty-medium sand texture. A suite of fluvial and alluvial processes, and marine depositional forcing control the sediment deposition and associated heavy metal loading in this estuary. The depth profile revealed a gradual increase in heavy metal accumulation in recent top layer sediments and smaller fractions (silt + clay), irrespective of tidal regimes. Alluvial processes and long tidal retention favor accumulation of heavy metals. Enrichment factor (0.52-15), geo-accumulation index (1.4-5.8), and average pollution load index (PLI = 2.0) indicated moderate to higher heavy metal contamination status of this estuary. This study showed that alluvial processes acted as dominant drivers for the accumulation of metals in sediments, which prevailed over the influence of marine processes. Longer tidal retention of the water column favored more accumulation of heavy metals. Metal accumulation in the sediments entails a potential risk of bioaccumulation and biomagnification through the food web, and may increasingly impact estuarine ecology, economy, and ultimately human health.

Understanding the hydrochemical functioning of glacierized catchments of the Upper Indus Basin in Ladakh, Indian Himalayas.

Recent studies have endorsed that surface water chemical composition in the Himalayas is impacted by climate change-induced accelerated melting of glaciers. Chemical weathering dynamics in the Ladakh region is poorly understood, due to unavailability of in situ dataset. The aim of the present study is to investigate how the two distinct catchments (Lato and Stok) drive the meltwater chemistry of the Indus River and its tributary, in the Western Himalayas. Water samples were collected from two glaciated catchments (Lato and Stok), Chabe Nama (tributary) and the Indus River in Ladakh. The mildly alkaline pH (range 7.3-8.5) and fluctuating ionic trend of the meltwater samples reflected the distinct geology and weathering patterns of the Upper Indus Basin (UIB). Gibbs plot and mixing diagram revealed rock weathering outweighed evaporation and precipitation. The strong associations between Ca2+-HCO3-, Mg2+-HCO3-, Ca2+-Mg2+, Na+-HCO3-, and Mg2+-Na+ demonstrated carbonate rock weathering contributed to the major ion influx. Principal component analysis (PCA) marked carbonate and silicates as the most abundant minerals respectively. Chemical weathering patterns were predominantly controlled by percentage of glacierized area and basin runoff. Thus, Lato with the larger glacierized area (~ 25%) and higher runoff contributed low TDS, HCO3-, Ca2+, and Na+ and exhibited higher chemical weathering, whereas lower chemical weathering was evinced at Stok with the smaller glacierized area (~ 5%). In contrast, the carbonate weathering rate (CWR) of larger glacierized catchments (Lato) exhibits higher average value of 15.7 t/km2/year as compared to smaller glacierized catchment (Stok) with lower average value 6.69 t/km2/year. However, CWR is high in both the catchments compared to silicate weathering rate (SWR). For the first time, in situ datasets for stream water chemical characteristics have been generated for Lato and Stok glaciated catchments in Ladakh, to facilitate healthy ecosystems and livelihoods in the UIB.

Tracing geochemical sources and health risk assessment of uranium in groundwater of arid zone of India.

Water quality degradation and metal contamination in groundwater are serious concerns in an arid region with scanty water resources. This study aimed at evaluating the source of uranium (U) and potential health risk assessment in groundwater of the arid region of western Rajasthan and northern Gujarat. The probable source of vanadium (V) and fluorine (F) was also identified. U and trace metal concentration, along with physicochemical characteristics were determined for 265 groundwater samples collected from groundwater of duricrusts and palaeochannels of western Rajasthan and northern Gujarat. The U concentration ranged between 0.6 and 260 µg L-1 with a mean value of 24 µg L-1, and 30% of samples surpassed the World Health Organization's limit for U (30 µg L-1). Speciation results suggested that dissolution of primary U mineral, carnotite [K2(UO2)2(VO4)2·3H2O] governs the enrichment. Water-rock interaction and evaporation are found the major hydrogeochemical processes controlling U mineralization. Groundwater zones having high U concentrations are characterized by Na-Cl hydrogeochemical facies and high total dissolved solids. It is inferred from geochemical modelling and principal component analysis that silicate weathering, bicarbonate complexation, carnotite dissolution, and ion exchange are principal factors controlling major solute ion chemistry. The annual ingestion doses of U for all the age groups are found to be safe and below the permissible limit in all samples. The health risk assessment with trace elements manifested high carcinogenic risks for children.

Isotopic signatures to address the groundwater recharge in coastal aquifers.

The dynamics of the coastal aquifers are well-expressed by geochemical and isotopic signatures. Coastal regions often exhibit complex groundwater recharge pattern due to the influence of depression in the Bay of Bengal, tidal variations on surface waters, saline water intrusion and agricultural return flows. In this research, groundwater recharge processes occurring in coastal Tamil Nadu, South India were evaluated using major ion chemistry and environmental isotopes. A total of 170 groundwater samples were collected from shallow and deep aquifers during both post-monsoon (POM) and pre-monsoon (PRM) seasons. The isotopic results showed a wide variation in the shallow groundwater, suggesting contribution from multiple recharge sources. But, the deeper groundwater recharge is mainly from precipitation. The northern part of the study area showed more depleted isotopic values, which rapidly changed towards south from -6.8 to -4.4‰. Alternatively, central and southern parts exhibited relatively enriched isotopic content with variation from -0.58 to -2.7‰. Groundwater was discerned to be brackish to saline with chloride content, 600-2060 mgL-1 and δ18O ranging from -5.8 to -4.5‰, suggesting influence of the saline water sources. A minor influence of anthropogenic activities was also observed in the deeper groundwater during PRM, which was confirmed by tritium and Cl- trends. The old groundwater with depleted isotopic content infer recharged by distant sources while modern groundwater with enriched isotopes points to the influence of evaporated recharge.

Spectre of SARS-CoV-2 RNA in the ambient urban waters of Ahmedabad and Guwahati: A tale of two Indian cities.

COVID-19 positive patients can egest live SARS-CoV-2 virus and viral genome fragments through faecal matter and urine, raising concerns about viral transmission through the faecal-oral route and/or contaminated aerosolized water. These concerns are amplified in many low- and middle-income countries, where raw sewage is often discharged into surface waterways and open defecation is common. Nonetheless, there has been no evidence of COVID-19 transmission via ambient urban water, and the virus viability in such aquatic matrices is believed to be minimal and not a matter of concern. In this manuscript, we attempt to discern the presence of SARS-CoV-2 genetic material (ORF-1ab, N and S genes) in the urban water (lakes, rivers, and drains) of the two Indian cities viz., Ahmedabad (AMD), in western India with 9 wastewater treatment plants (WWTPs) and Guwahati (GHY), in the north-east of the country with no such treatment facilities. The present study was carried out to establish the applicability of environmental water surveillance (E-wat-Surveillance) of COVID-19 as a potential tool for public health monitoring at the community level. 25.8% and 20% of the urban water samples had detectable SARS-CoV-2 RNA load in AMD and GHY, respectively. N-gene > S-gene > ORF-1ab-gene were readily detected in the urban surface water of AMD, whereas no such observable trend was noticed in the case of GHY. The high concentrations of SARS-CoV-2 genes (e.g., ORF-1ab; 800 copies/L for Sabarmati River, AMD and S-gene; 565 copies/L for Bharalu urban river, GHY) found in urban waters suggest that WWTPs do not always completely remove the virus genetic material and that E-wat-Surveillance of COVID-19 in cities/rural areas with poor sanitation is possible.

Source apportionment and health risk assessment of nitrate in foothill aquifers of Western Ghats, South India.

The present research reports the level of nitrate (NO3-), associated health risks and possible sources of contamination in groundwater from south India. Many samples (32%) are above or approaching the recommended level of NO3- for safe drinking water. The correlation analysis indicates different sources of NO3- contamination in different regions rather than a common origin. The isotopic measurements provide information about potential nitrogen sources contributing NO3- to the groundwater. Based on isotope analysis, the sources of NO3- in the groundwater of this region are likely to be from (a) septic sewage (b) organic nitrogen (animal and livestock excreta) (c) sewage (domestic & chemical fertilizers). Among the sample analyzed sewage, manure and septic sewage contribute 46%, 23% and 31% NO3- to groundwater. The HQ > 1 indicates non-carcinogenic health risk due to consumption of high NO3- in drinking water. Among the studied age groups, infants are exposed to higher risk than children and adults. Results indicate that groundwater of this region is polluted with NO3- due to anthropogenic activities. Continuous consumption of such water may pose serious health risk to the residents.

Deciphering the role of meteorological parameters controlling the sediment load and water discharge in the Sutlej basin, Western Himalaya.

The Sutlej River basin of the western Himalaya (study area), owing to its unique geographical disposition, receives precipitation from both the Indian summer monsoon (ISM) and the Westerlies. The characteristic timing and intensity of the ISM and Westerlies, leaves a distinct footprint on the sediment load of the River. Analysis with the last forty years data, shows an increasing trend for temperature. While for precipitation during the same period, the Spiti watershed on the west has highest monthly accumulated precipitation with long term declining trend, in contrast to the other areas where an increasing trend has been observed. Thus, to probe the hydrological variability and the seasonal attributes, governed by the Westerlies and ISM in the study area, we analyzed precipitation, temperature, snow cover area (in %), discharge, suspended sediment concentration (SSC) and suspended sediment load (SSL) for the period 2004 - 2008. To accomplish the task, we used the available data of five hydrological stations located in the study area. Inter-annual shift in peak discharge during the monsoon period is controlled by the variation in precipitation, snow melt, glacier melt and temperature. Besides seasonal variability has been observed in generation of the sediments and its delivery to the river. Our analysis indicates, dominance of the Westerlies footprints in the hydrological parameters of the Spiti region, towards western part of the study area. While, it is observed that the hydrology of the Khab towards eastern part of the study area shows dominance of ISM. Further downstream, the hydrology of Nathpa station also shows dominance of ISM. It also emerged out that the snowmelt contribution to the River flow is mostly during the initial part, at the onset of the monsoon, while for rest and major part of the summer monsoon season, the River flow is augmented by the precipitation, glacial melt and some snow melt. We observed, that the SSC increases exponentially in response to increase in temperature and correlates positively with River discharge. The average daily SSL in the summer monsoon is many times more than that in the winter monsoon. The downstream decrease in steepness of the sediment rating curve is attributed to either a change in the River-sediment dynamics or on account of the anthropogenic forcing. The top 1% of the extreme summer monsoon events (only 4 events) in our study area contribute up to 45% of SSL to the total sediment load budget. It has also been observed that the River-sediment dynamics in the upstream catchments are more vulnerable and sensitive to the extreme events in comparison to the downstream catchments. The present study for the first time gives a holistic insight in to the complex dynamics of the hydrological processes operational in the study area. The research findings would be crucial for managing the water resources of the region and the linked water and food security.

Assessment of toxicity and potential health risk from persistent pesticides and heavy metals along the Delhi stretch of river Yamuna.

The present study aims at the assessment of environmental quality of the most polluted stretch of river Yamuna along the megacity of Delhi. The study was conducted in order to examine toxicity and health hazards associated with persistent pollutants present in the fluvial ecosystem. Eighty four sediment and 56 vegetable samples from same locations were collected from the Delhi segment of river Yamuna flood plain in order to examine 20 organochlorine pesticides (OCPs) and 9 heavy metals (Cd, Co, Cr, Cu, Fe, Mn, Ni, Pb and Zn). Both the organic and inorganic groups of persistent toxic substances were monitored and analysed for the extent of eco-toxicological as well as dietary health risks posed to the local population. Eco-toxicological assessment was done based on sediment quality guidelines, enrichment factor, geo-accumulation index, degree of contamination and Pollution Load Index. The dietary-risk was assessed with the help of translocation factors (TF) of these pollutants in vegetables. Carcinogenic and non-carcinogenic health risks from consumption of vegetables were also investigated. The level of concern for heavy metals was greater than that of OCPs as per the sediment quality guidelines. DDT, Cd, Pb and Zn had maximum concentrations corresponding to level 3 of concern, while Cr and Ni reached up to the highest i.e., 4th level of concern. Sediment samples were found to be enriched and contaminated significantly with Cd and moderately with Pb, as represented respectively by enrichment factors and contamination factors (CF). CF for metals lied in order Zn > Cd > CrNi > PbCu. Pollution load index was highest at the location lying on the exit point of Yamuna in Delhi. TF values greater than 1 were observed in majority of samples analysed for Ni, Cr, Cu and Zn. Spinach topped among vegetables in terms of metal contamination. Cd, Ni and Pb accumulated more in the roots, as against Mn, Zn, Cu and Cr which had higher accumulation in the shoots. Translocation factors were substantially high in vegetables for most of the OCPs, clearly indicating bioaccumulation and potential health risk to the consumers. Health risk to humans was assessed for non-carcinogenic and carcinogenic potentials from ingestion of vegetables. Hazard Quotient (HQ) > 1 due to radish (roots and leaves) and cauliflower consumption in children indicated non-carcinogenic risk. Hazard Index (HI) beyond 1 for all the vegetables (except onion leaves) confirmed substantial cumulative risk. Lifetime cancer risk (LCR) revealed moderate (spinach, radish, beet root and cauliflower) to low (all the others) levels of carcinogenic risk to humans. Cancer risks from γ-HCH, ß- HCH, Hept, Hept Ep, Ald, p,p'-DDT, and Cr exposure through the food chain could be well established.

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.

We present a supercomputer-driven pipeline for in silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use of MD results by docking compound databases into representative protein binding-site conformations, thus taking into account the dynamic properties of the binding sites. We also describe preliminary results obtained for 24 systems involving eight proteins of the proteome of SARS-CoV-2. The MD involves temperature replica exchange enhanced sampling, making use of massively parallel supercomputing to quickly sample the configurational space of protein drug targets. Using the Summit supercomputer at the Oak Ridge National Laboratory, more than 1 ms of enhanced sampling MD can be generated per day. We have ensemble docked repurposing databases to 10 configurations of each of the 24 SARS-CoV-2 systems using AutoDock Vina. Comparison to experiment demonstrates remarkably high hit rates for the top scoring tranches of compounds identified by our ensemble approach. We also demonstrate that, using Autodock-GPU on Summit, it is possible to perform exhaustive docking of one billion compounds in under 24 h. Finally, we discuss preliminary results and planned improvements to the pipeline, including the use of quantum mechanical (QM), machine learning, and artificial intelligence (AI) methods to cluster MD trajectories and rescore docking poses.