Recent advances for estimating environmental properties for small molecules from chromatographic measurements and the solvation parameter model

Poole, Colin F.; Atapattu, Sanka N.

doi:10.1016/j.chroma.2022.463682

Cited by 41 publications

(4 citation statements)

References 191 publications

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“…The presence of small amounts of water in the organic solvent, and small amounts of organic solvent in water, does not affect the solubilizing properties of either water or the organic mono-solvent. Interested readers can find a more detailed discussion of the Abraham model in several informative review articles and book chapters [56][57][58][59][60][61]. All experimental solubility data for vitamin K4, including the measured values given in Table 1 of this study, is reported as mole fraction concentrations.…”

Section: Resultsmentioning

confidence: 99%

Abraham Model Descriptors for Vitamin K4: Prediction of Solution, Biological and Thermodynamic Properties

Motati,

Kandi

et al. 2023

Liquids

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Spectrophotometric measurements were used to determine the mole fraction solubilities of vitamin K4 dissolved in cyclohexane, methylcyclohexane, 1-heptanol, 2-butanol, 2-pentanol, 2-methyl-1-butanol, 4-methyl-2-pentanol, and cyclopentanol at 298.15 K. Results from our experimental measurements, combined with the published solubility data, are used to calculate the solute descriptors of the vitamin K4 solute. The calculated solute descriptors describe the observed solubility data to within an overall standard deviation of 0.110 log units. The calculated solute descriptors were also used to estimate the several blood-to-rat tissue partition coefficients of vitamin K4, as well as the equilibrium vapor pressure above the solid vitamin at 298 K, and the vitamin’s enthalpy of solvation in both water and in 1,4-dioxane organic mono-solvent.

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Section: Resultsmentioning

confidence: 99%

Abraham Model Descriptors for Vitamin K4: Prediction of Solution, Biological and Thermodynamic Properties

Motati,

Kandi

et al. 2023

Liquids

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“…In addition to the experimental measurement of these partition coefficients, predictive models and mechanistic understanding are also essential. Among various available models, polyparameter linear free energy relationships (PP-LFERs) are recognized as the preeminent models for predicting partition coefficients of neutral organic compounds to storage and membrane lipids, , as well as to other environmental compartments. − Compared to the widespread practice of using n -octanol as a surrogate for total lipids without distinguishing lipid types, the PP-LFERs provide greater accuracy, broader applicability, and more profound mechanistic insights. − …”

Section: Introductionmentioning

confidence: 99%

Polyparameter Linear Free Energy Relationships for Partitioning of Neutral Organic Compounds to Storage Lipids

Liu,

2024

Environ. Sci. Technol.

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Storage lipids are an important compartment in the bioaccumulation of neutral organic compounds. Reliable models for predicting storage lipid−water and storage lipid−air partition coefficients (K islip/w and K islip/a ), as well as their temperature dependence, are considered useful. Polyparameter linear free energy relationships (PP-LFERs) are accurate, general, and mechanistically clear models for predicting partitioning-related physicochemical quantities. About a decade ago, PP-LFERs were calibrated for K islip/w at the physiological temperature of 37 °C. However, to date, a comprehensive collection and sufficiently reliable PP-LFERs for K islip/w and K islip/a at the most common standard temperature of 25 °C are still lacking. In this study, experimentally based K islip/w and/or K islip/a values at 25 °C for 278 compounds were extensively collected or converted from the literature. Subsequently, PP-LFERs were calibrated for K islip/w and K islip/a at 25 °C, performing well over 10 orders of magnitude with root-mean-square errors of 0.17−0.21 log units for compounds with reliable descriptors. Furthermore, standard internal energy changes of transfer from water or air to storage lipids for 158 compounds were derived and used to calibrate PP-LFERs for estimating the temperature dependence of K islip/w or K islip/a . Additionally, using PP-LFERs, low-density polyethylene was confirmed to be a better storage lipid analogue than silicone and polyoxymethylene in the equilibrium passive sampling of nonpolar and H-bond acceptor polar compounds.

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“…Fossil energy, including bioenergy as well as coal, oil, and natural gas, primarily originates from the assimilation of solar energy by plants via photosynthesis. Additional phenomena such as wind power, water power, and ocean currents are also consequences of solar radiation warming the Earth's atmosphere and bodies of water [1].…”

Section: Introductionmentioning

confidence: 99%

Review on the application of renewable energy in green chemistry

Zhu

2024

TNS

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Green chemistry, often referred to as environmentally friendly chemistry, or clean chemistry, aims to minimize or eliminate the utilization of harmful compounds and promote the development of chemicals and process designs that are environmentally sustainable. Renewable energy is a significant area of study within the realm of green chemistry. Given the phenomenon of global warming and the growing energy requirements, there is an increasingly pressing need for environmental consciousness and the promotion of sustainable development. This study will explore the application of renewable energy in green chemistry, along with the associated technologies for production and utilization. To effectively address the requirements of sustainable human development, it is crucial to prioritize the rational utilization of resources, maintain ecological equilibrium, and ensure environmental preservation. This will enable the achievement of a harmonious and coordinated relationship between mankind and the natural world.

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Recent advances for estimating environmental properties for small molecules from chromatographic measurements and the solvation parameter model

Cited by 41 publications

References 191 publications

Abraham Model Descriptors for Vitamin K4: Prediction of Solution, Biological and Thermodynamic Properties

Abraham Model Descriptors for Vitamin K4: Prediction of Solution, Biological and Thermodynamic Properties

Polyparameter Linear Free Energy Relationships for Partitioning of Neutral Organic Compounds to Storage Lipids

Review on the application of renewable energy in green chemistry

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