Octanol
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Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic Molecules Open
Molecular dynamics simulations have been performed to compute the solvation free energy and the octanol/water partition coefficients for a challenging set of selected organic molecules, characterized by the simultaneous presence of functio…
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Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water Open
Partition coefficients describe how a solute is distributed between two immiscible solvents. They are used in drug design as a measure of a solute's hydrophobicity and a proxy for its membrane permeability. We calculate partition coefficie…
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Recommendations for Improving Methods and Models for Aquatic Hazard Assessment of Ionizable Organic Chemicals Open
Ionizable organic chemicals (IOCs) such as organic acids and bases are an important substance class requiring aquatic hazard evaluation. Although the aquatic toxicity of IOCs is highly dependent on the water pH, many toxicity studies in th…
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Direct quantification of nanoparticle surface hydrophobicity Open
Hydrophobicity is an important parameter for the risk assessment of chemicals, but standardised quantitative methods for the determination of hydrophobicity cannot be applied to nanomaterials. Here we describe a method for the direct quant…
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Experimental Determination of Octanol–Water Partition Coefficients of Selected Natural Toxins Open
Natural toxins are widely occurring,\nhighly diverse organic compounds\nproduced by, for example, plants or fungi. In predictive environmental\nfate and risk assessment of organic chemicals for regulatory purposes,\nthe octanol–water parti…
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A Database of Experimentally Derived and Estimated Octanol–Air Partition Ratios (<i>K</i>OA) Open
Equilibrium partition coefficients or partition ratios are a fundamental concept in physical chemistry, with wide applications in environmental chemistry. While comprehensive data compilations for the octanol–water partition ratio and the …
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Differential uptake and translocation of organic chemicals by several plant species from soil Open
We performed uptake experiments with 12 different organic chemicals using 16 plant species and determined differences in the ability of plant species to take up and translocate these chemicals. There were differences among the plant specie…
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Alcohols react with MCM-41 at room temperature and chemically modify mesoporous silica Open
Mesoporous silica has received much attention due to its well-defined structural order, high surface area, and tunable pore diameter. To successfully employ mesoporous silica for nanotechnology applications it is important to consider how …
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Predicting Octanol–Water Partition Coefficients: Are Quantum Mechanical Implicit Solvent Models Better than Empirical Fragment-Based Methods? Open
In this work, we examined the performance of contemporary quantum mechanical implicit solvent models (SMD, SM8, SM12, and ADF-COSMO-RS) and empirical fragment-based methods for predicting octanol-water partition coefficients (log Pow). Two…
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From Hydrophobic to Hydrophilic: The Structure and Density of the Hexadecane Droplet/Alkanol/Water Interface Open
The molecular structure of the hexadecane droplet/alkanol/water interface has been investigated using vibrational sum frequency scattering and second harmonic scattering. This combination of methods allows us to investigate the interfacial…
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Bioconcentration and Aquatic Toxicity of Superhydrophobic Chemicals: A Modeling Case Study of Cyclic Volatile Methyl Siloxanes Open
Many chemicals in commerce are classified as "superhydrophobic", having log octanol-water partition coefficients (log KOW) approaching or exceeding 7. Examples include long-chain alkanes, halogenated aromatics, and cyclic volatile methylsi…
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How Phase Modifiers Disrupt Third-phase Formation in Solvent Extraction Solutions Open
The structure of complex organic solutions based on N,N,N’,N’-tetraoctyldiglycolamide (TODGA) used in actinide separation processes were characterized after water and neodymium extraction. The organic phases were characterized using FTIR s…
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The spectrophotometric determination of lipophilicity and dissociation constants of ciprofloxacin and levofloxacin Open
Lipophilicity plays a significant role in the permeability of the drugs through cell membranes and impacts the drug activity in the human body. In this paper, the spectrophotometric method was used to determine the apparent partition coeff…
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Reliable Prediction of the Octanol–Air Partition Ratio Open
The octanol–air equilibrium partition ratio (KOA) is frequently used to describe the volatility of organic chemicals, whereby n-octanol serves as a substitute for a variety of organic phases ranging from organic matter in atmospheric parti…
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Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods Open
The partitioning of compounds between aqueous and other phases is important for predicting toxicity. Although thousands of octanol-water partition coefficients have been measured, these represent only a small fraction of the anthropogenic …
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Evaluating Force Fields for the Computational Prediction of Ionized Arginine and Lysine Side-Chains Partitioning into Lipid Bilayers and Octanol Open
Abundant peptides and proteins containing arginine (Arg) and lysine (Lys) amino acids can apparently permeate cell membranes with ease. However, the mechanisms by which these peptides and proteins succeed in traversing the free energy barr…
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Combined molecular dynamics (MD) and small angle scattering (SAS) analysis of organization on a nanometer-scale in ternary solvent solutions containing a hydrotrope Open
Mixtures of three solvents, with two immiscible liquids and a third one miscible to both - the solvotrope, may exhibit structuration. We explore the phase diagram of n-octanol/ethanol/water, where ethanol is the hydrotrope, varying composi…
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H<sub>2</sub>-driven biotransformation of <i>n</i>-octane to 1-octanol by a recombinant <i>Pseudomonas putida</i> strain co-synthesizing an O<sub>2</sub>-tolerant hydrogenase and a P450 monooxygenase Open
A bacterial whole-cell system was designed for hydroxylation of n -octane to 1-octanol at the expense of molecular hydrogen and oxygen.
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Experimental Measurements of Octanol-Water Partition Coefficients of Ionic Liquids Open
Interest in ionic liquids (ILs) has increased due to their promising use as “green solvents” because of their negligible vapor pressure. However, their solubility in water could lead to their dispersion into the environment through liquid …
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A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs Open
In this paper, multiple linear regression (MLR) was used to build quantitative structure property relationship (QSPR) of n-octanol-water partition coefficient (logP o/w ) of 195 substituted aromatic drugs. The molecular descriptors were ca…
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In Silico Studies on Triterpenoid Saponins Permeation through the Blood–Brain Barrier Combined with Postmortem Research on the Brain Tissues of Mice Affected by Astragaloside IV Administration Open
As the number of central nervous system (CNS) drug candidates is constantly growing, there is a strong need for precise a priori prediction of whether an administered compound is able to cross the blood–brain barrier (BBB). The aim of this…
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Development and Validation of Liquid Chromatography-Based Methods to Assess the Lipophilicity of Cytotoxic Platinum(IV) Complexes Open
Lipophilicity is a crucial parameter for drug discovery, usually determined by the logarithmic partition coefficient (Log P) between octanol and water. However, the available detection methods have restricted the widespread use of the part…
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Dose-escalation study of octanoic acid in patients with essential tremor Open
Clinicaltrials.gov NCT01468948FUNDING. NINDS Intramural Research Program; TG Therapeutics Inc.
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pH dependent octanol–water partitioning coefficients of microcystin congeners Open
Hazardous algal blooms can generate toxic compounds with significant health impacts for exposed communities. The ubiquitous class of algal toxins known as microcystins exhibits significant heterogeneity in its peptide structure, which has …
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Thymol-menthol-based deep eutectic solvent as a modifier in reactive liquid–liquid extraction of carboxylic acids from pretreated sweet sorghum silage press juice Open
Reactive liquid–liquid extraction has been widely investigated as a means of isolating carboxylic acids from fermentation broths. However, commonly applied fossil-based solvent phases should be replaced by green alternatives. In this work,…
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Reactive Extraction of Lactic Acid, Formic Acid and Acetic Acid from Aqueous Solutions with Tri-n-octylamine/1-Octanol/n-Undecane Open
The present work develops the basics for the isolation of lactic acid, acetic acid and formic acid from a single as well as a mixed feed stream, as is present, for example, in fermentation broth for lactic acid production. Modelling of the…
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The Combined Effect of Alcohols and Calophyllum inophyllum Biodiesel Using Response Surface Methodology Optimization Open
In this experimental study, the performance of the diesel engine was analyzed for biodiesel derived from Calophyllum inophyllum. The impact of the addition of additives such as N-octanol and N-butanol with Calophyllum inophyllum biodiesel …
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Applications of the octanol–air partitioning ratio: a critical review Open
Although prediction methods exist for the partitioning between air and various environmental and biological phases, that do not depend on octanol, the K OA still serves a role as a single parameter quantifying compound volatility from diff…
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1-octanol-water partitioning as a classifier of water soluble organic matters: Implication for solubility distribution Open
Water-soluble organic matters (WSOMs) play an important role in determining magnitudes of climatic and environmental impacts of organic aerosol particles because of their contributions to hygroscopic growth and cloud formation. These proce…
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Structural and Affinity Determinants in the Interaction between Alcohol Acyltransferase from F. x ananassa and Several Alcohol Substrates: A Computational Study Open
Aroma and flavor are important factors of fruit quality and consumer preference. The specific pattern of aroma is generated during ripening by the accumulation of volatiles compounds, which are mainly esters. Alcohol acyltransferase (AAT) …