Octanol water
1-Octanol/water partition coefficients of n-alkanes from molecular simulations of absolute solvation free energies
... In the first part of this paper, we test different force-fields, by evaluating their performance in reproducing pure 1-octanol properties. It is concluded that all-atom force fields can provide good accuracy, but ...
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Computational approaches to the predication of the octanol water partition coefficient (LogPo/w)
... The octanol–water partitioncoefficient is a measure of the hydrophobicity andhydrophilicity of a ...avoid water because they are not readily accommodatedin the highly ordered hydrogen bonded ...
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Quantitative structure activity relationship (QSAR) study of octanol-water partition coefficients of some of environmental toxic of petroleum substances
... with octanol-water partition coefficients (log Kow), by using the quantitative structure-activity relationship (QSAR) methods that imply analysis of correlations and representation of ...presiction ...
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Computational approaches to the prediction of the 1 octanol/water partition coefficient of benzimidazole derivatives drugs
... The benzimidazoles are a large chemical family used as antimicrobial agents against the wide spectrum of microorganisms [1-9]. Because of its synthetic utility and broad range of pharmacological effects, the ...
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DFT Based QSAR Prediction of 1 Octanol/Water Partition Coefficient of Adamantine derivatives drugs
... A quantitative structure property relationship (QSPR) study was performed to develop a model that relates the structures of 39 ofAdamantine derivatives drugs to simple descriptors. The usefulness of the quantum chemical ...
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QSAR Study of the octanol/water partition coefficient of organophosphorus compounds: The hybrid GA/MLR and GA/ANN approaches
... BP 1252 Route de Batna, Khenchela 40004, Algeria (Received 10 June, revised 22 July, accepted 22 August 2019) Abstract: This study aimed at predicting the n-octanol/water partition coef- ficient (K ow ) of ...
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The octanol/water distribution coefficients of ardipusilloside-I and its metabolites, and their permeation characteristics across Caco-2 cell monolayer
... as octanol/water distribution coefficient (log P), has been considered as one important measurement of drug physicochemi- cal parameters in drug discovery process to predict the pharmacokinetic properties ...
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QSAR PREDICTION OF N-OCTANOL/WATER PARTITION COEFFICIENT FOR POLYCHLORINATED BIPHENYLS
... The octanol/water partition coefficient expressed as logKow is an important property for various applications in pharmacology, toxicology and medicinal chemistry (Leo, ...the octanol/ water ...
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Effects of Salinity, pH and Temperature on the Octanol-Water Partition Coefficient of Bisphenol A
... [15] M. Müller and M. Nendza, Literature Study: Effects of Molecular Size and Lipid Solubility on Bioaccumulation Potential, Germany: Fraunhofer Institute for Molecular biology and Applied Ecology, 2007. [16] G. G. ...
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Theoretical and experimental relationships between soil adsorption, octanol-water partition-coefficients, water solubilities, bioconcentration factors, and the parachor
... 0.25) (38) Table X gives water solubilities calculated from eq 38 for aromatic hydrocarbons. All of the solubilities are within a factor of less than 2 of the experimental values taken from May et al. (1978). The ...
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A comparison of log Kow (n-octanol–water partition coefficient) values for non-ionic, anionic, cationic and amphoteric surfactants determined using predictions and experimental methods
... (‘the water solubility of a compound is the saturation mass concen- tration of the compound in water at a given temperature’) does not apply to ...for water solubility for the 12 test ...
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Abstract
... the octanol−water partition coefficient (LogP) and the polar surface area ...The octanol−water partition coefficient is a parameter that, to some extent, defines drug molecules’ ability to ...
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Quantitative estimation of pesticide-likeness for agrochemical discovery
... the octanol–water partition coef- ficient; LogP), number of hydrogen bond acceptors (HBA), number of hydrogen bond donors (HBD), rotatable bonds (RB), aromatic rings (arR) were used to derive desirability ...
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Micellar chromatographic partition coefficients and their application in predicting skin permeability
... using octanol and water as partitioning ...the octanol-water partition coefficient and may not truly represent the biological system because of structural differences (Seeman, ...traditional ...
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Chemical compositions of the essential oil and calculation the biophysicochemical coefficients of the components of Hymenocrater longiflorus Benth of Iran
... The volatile constituents of the essential oil of Hymenocrater longiflorus Benth. growing wild in Kurdistan-Iran were investigated using the GC and GC/MS techniques. Fifteen compounds, representing twenty (97.03%) of the ...
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Physicochemical descriptors for organic compounds of environmental importance
... In order to evaluate the potential environmental behavior of the PCBs and other compounds, a knowledge of their physicochemical characteristics is essential. A key parameter in assessing the potential environmental ...
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A DFT Based QSARs Study of Benzimidazoles Drugs Derivatives
... QSAR analysis have been used to study the quantitative effects of the molecular structure of the benzimidazoles on their inhibitory activity. Accurate mathematical models were developed for predicting the antibacterial ...
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Preparation of a 153Sm-5,10,15,20-tetrakis(4-methoxyphenyl) porphyrin complex as a possible therapeutic agent
... no. The measured octanol/water partition coefficient, P, for the complex was found to depend on the pH of the solution.. 6.5-8) through the tail vein of adult wild-ty[r] ...
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Optimization and kinetic modeling of lipase mediated enantioselective kinetic resolution of (±) 2 octanol
... Chiral 2-octanol is one of the key intermediates for preparation of liquid crystal materials, as well as many optically active pharmaceuticals. Li- pase catalyzed kinetic resolution has proved to be an efficient ...
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Propionic acid extraction in a microfluidic system: simultaneous effects of channel diameter and fluid flow rate on the flow regime and mass transfer
... In this research, the extraction of propionic acid from water using 1-octanol in the microfluidic system as an efficient alternative for conventional extraction systems is undertaken. Simultaneous effects ...
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