Molecular simulations to estimate thermodynamics for adsorption of polar organic solutes to montmorillonite

Ideally, one could use molecular mechanics or quantum mechanics to predict the magnitude of organic solute adsorption from water to soil minerals. Reproduction and/or prediction of mineral and interfacial structures remains challenging, but calculation of meaningful energy relations through computational chemistry techniques is even more difficult than structural calculations. This paper attempts to define the necessary and relevant components for an overall scheme that allows translation of computed interaction enthalpies to experimental adsorption enthalpies and vice versa. While the scheme could be applied to quantum calculations, we test it for the possibility of using empirical molecular mechanics to estimate relative energies for the adsorption of non‐ionic organic solutes in clay mineral‐water‐solute systems. We used molecular dynamics’ simulations to estimate relative clay–organic interaction enthalpies for a series of nitro‐aromatic solutes and hydrated, K‐saturated montmorillonite, for comparison with experimental adsorption isotherm data for the same clay‐nitroaromatic systems. The trend of computed interaction enthalpies (e.g. −234 ± 17 kJ mol⁻¹ for trinitrobenzene and −154 ± 16 kJ mol⁻¹ for p‐nitrobenzene) agreed modestly well with the trend of adsorption maxima from the experiments. Furthermore, we developed several variants on a thermodynamic cycle framework for comparing computed interaction energies with experimentally determined adsorption enthalpies. The algorithms, which include estimates for enthalpy changes both in bulk solution and in the clay interlayer, show promise: for p‐dinitrobenzene and for 1,3,5‐trinitrobenzene, the overall predicted adsorption enthalpies (e.g. −13 ± 22 and −67 ± 23 kJ mol⁻¹, respectively) were in modest agreement with experiments (−18 ± 1 and −28 ± 4 kJ mol⁻¹, respectively). We discuss shortcomings of the methods, in hopes of encouraging better estimates for the various energy terms, improvement of the algorithms, and more valid comparisons between quantum mechanical or molecular mechanical interaction energies and experimental enthalpies.     

Ascaridia galli: effect of some anthelmintics on amino acid uptake and macromolecular synthesis in vitro.

L-(U-14C) aspartic acid, L-(U-14C) alanine and L-(U-14C) leucine uptake by Ascaridia galli was found to be a non-linear function of time and limiting substrate concentration. The uptake was rapid initially but achieved steady state thereafter, possibly owing to the saturation of transport loci. Linear transformations of substrate saturation kinetics by Lineweaver-Burk plots of L-(U-14C) aspartic acid, L-(U-14C) alanine and L-(U-14C) leucine gave Kt values of 4.76, 3.03 and 2.0 mM and Jmax of 5.0, 3.57 and 2.08 m moles/100 mg dry weight/2 min, respectively. D1-tetramisole and 1-tetramisole (levamisole) inhibited the uptake of amino acids. The uptaken amino acids were readily metabolized into different tissue fractions. D1-tetramisole and levamisole significantly inhibited the incorporation of the three amino acids into the nematode's total protein, RNA and lipid fractions in an in vitro incubation system.     

Lipid metabolism and low molecular weight solute uptake in Ascaridia galli

Adult Ascaridia galli, an intestinal nematode parasite of fowl, reveals a large variety of complex lipids such as phospholipids containing choline, ethanolamine, inositol, serine and glycerol. Lysophospholipid species, vinyl ether phospholipid (plasmalogen), neutral acylglycerols, cholesterol and non-esterified fatty acids are also present. Sugar-containing lipids, such as cerebrosides, sulphatides and gangliosides are abundantly present. Female parasites contain more lipids, particularly acylglycerols and phospholipids. Acylglycerols, phosphatidyl choline, phosphatidyl ethanolamine and glycolipids incorporate a large amount of radiolabelled precursor substrate in A. galli. The presence of important enzymes of lipid biosynthesis like glucose-6-phosphate dehydrogenase, malate dehydrogenase and hydroxymethyl glutaryl-CoA reductase as well as an enzyme of lipid ester hydrolysis, triacylglycerol lipase is detected in the parasite. These enzymes show subcellular distribution patterns and Michaelis-Menten kinetic characteristics comparable with that from rat liver homogenate. Studies on the uptake of labelled precursor molecules for lipid biosynthesis, glucose, acetate and palmitate show that the parasites can take up the isotopes readily in a time-dependent manner, showing substrate saturation kinetics, dependence upon Na ions, and can be inhibited by the presence of the bile salts sodium cholate and sodium deoxycholate. The substrate affinity constant (Kt) and maximum apparent velocity of glucose uptake in A. galli were found to be 9.09 mM and 26.67 mM per 100 mg tissue dry weight per min at 37 degrees C.     

Evaporative cooling in late gestation heat‐stressed Murrah buffaloes increases efficiency of next reproductive cycle

Evaporative cooling during late gestation period improves post‐partum reproductive performance in Murrah buffaloes. To prove this hypothesis, sixteen pregnant dry Murrah buffaloes at sixty days pre‐partum were selected and divided into two groups of eight animals each. Group 1 of buffaloes (Cooled/CL) was managed under fan and mist cooling during dry period, whereas second group of buffaloes (non‐cooled/NCL) remained without the provision of cooling. After parturition, all the animals were managed under evaporative cooling till the end of experimental period. Reproductive performance in cooled (CL) and non‐cooled (NCL) groups, respectively, viz. 1st and 2nd ovulation from calving (48.63 ± 2.41, 69.25 ± 2.34 days and 57.75 ± 3.35, 93.63 ± 2.84 days); calving to conception interval (117.88 ± 4.21 days and 117.88± 4.21 days); conception rate (87.5% ± 2.16% and 57% ± 2.26%); and follicular diameter at the time of 1st and 2nd ovulation (14.84 ± 0.16, 15.75 ± 0.13 mm and 12.65 ± 0.13, 13.35 ± 0.11 mm) varied significantly (p < .05). Total peak oestrogen concentration was significantly (p < .05) higher in cooled (26.7 ± 1.32 pg/ml) relative to non‐cooled (20.7 ± 1.22 pg/ml) buffaloes. Time from onset of oestrus to ovulation varied significantly (p < .05) in cooled (32 ± 2.22 hr) and non‐cooled (40 ± 2.86 hr) buffaloes. The peak progesterone concentration reached to (4.25 ng/ml) in cooled group and (4.16 ng/ml) in non‐cooled group after first ovulation.     

Implementing a globally harmonized risk assessment‐based approach for regulatory decision‐making of crop protection products

A global, harmonized evaluation system for crop protection chemicals based on exposure and risk will improve the ability to inform risk management decisions and better support innovation. This would be achieved through harmonized risk assessment‐based regulatory decision‐making realized through the application of the best available science, via integration of new methods and traditional data to create tailored exposure‐driven risk assessments. A requirement to achieve success is a structure that encourages direct communication between the regulatory community and the regulated industry, which would enable a more rapid incorporation of new technologies and advancing science. An approach that emulates the International Conference of Harmonization (ICH) for pharmaceuticals would bring together regulatory authorities and the regulated industry along with relevant experts from academia and Non‐Governmental Organizations to discuss scientific and technical advances and their implementation. These discussions would also encourage the elimination of outmoded practices that no longer serve a purpose resulting in more uniform testing requirements and best practices for data evaluation to support safe use and scientifically defensible human health and environmental risk assessments. New and developing technologies offer exciting opportunities to improve the current toxicity testing paradigms to provide better solutions and diminish animal testing. Implementation of a harmonized approach will increase the speed, efficiency and accuracy of regulatory decision‐making for human health and environmental protection while increasing the efficiency of providing safe and effective innovative products to the agriculture community. © 2020 Society of Chemical Industry     

Impact of addition of soil amendments and microbial inoculants on nursery growth of <Emphasis Type="Italic">Populus deltoides</Emphasis> and <Emphasis Type="Italic">Toona ciliata</Emphasis>

Present study evaluated growth of Populus deltoides G48 and Toona ciliata over a period of 6 months, in nursery soil amended with 10% fly ash (v/v), 5% distillery waste (v/v), 20% farmyard manure (v/v) and microbial consortium of Pseudomonas striata and Azotobacter sp. @ 30 ml/pot in different combinations leading to 12 different treatments with 16 replicates in completely randomized block design. Biometric parameters such as plant height, collar diameter and total dry biomass were analyzed which indicated that the treatment (T8) comprising of fly ash @ 10% (v/v), farmyard manure @ 20% (v/v) and microbial consortium @ 30 ml/pot promoted growth of P. deltoides. The results indicated that combined addition of fly ash, farm yard manure and microbial inoculants can be used as a good potting mixture for improving survival rates and plant growth in forestry nurseries.