Author: tianli

Barthel, Cedric published the artcileAn easy-to-use and general nuclear magnetic resonance method for the determination of partition coefficients of drugs and natural products, Formula: C8H18O, the main research area is ERETIC 2; Kow; NMR; log P; partition coefficient; pharmacokinetics; solubilization.

The lipophilicity of a drug is an important parameter for its eventual development by the pharmaceutical industry. It is usually measured by HPLC following partition of the compound between water and 1-octanol. We present here an alternative, simple, sensitive and quant. 1H NMR (NMR) method for the exptl. measurement of partition coefficients of natural compounds and pharmaceutical drugs. It is based on measuring concentrations in the water phase, before and after partitioning and equilibration between water and octanol, using the ERETIC (Electronic Reference To Access In Vivo Concentration) technique. The signal to noise ratio is improved by a Water Suppression by Excitation Sculpting sequence. Quantification is based on an electronic reference signal and does not need addition of a reference compound The log P values of 22 natural metabolites and four pharmaceutical drugs were determined and the exptl. results are in excellent agreement with literature data. The experiments were run on ∼2 mg material. This technique proved to be robust, reproducible and suitable for log P values between -2 and +2.

Magnetic Resonance in Chemistry published new progress about ERETIC 2; Kow; NMR; log P; partition coefficient; pharmacokinetics; solubilization. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Formula: C8H18O.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Zhou, Qiongyang published the artcileExperimental investigation into the oxidation reactivity, morphology and graphitization of soot particles from diesel/n-octanol mixtures., Name: n-Octanol, the main research area is Diesel exhaust particles; Graphitization; Morphology; Oxidation reactivity; n-Octanol.

Aiming to investigate the impacts of n-octanol addition on the oxidation reactivity, morphology and graphitization of diesel exhaust particles, soot samples were collected from a four-cylinder turbocharged diesel engine fueled with D100 (neat diesel fuel), DO15 (85% diesel and 15% n-octanol, V/V) and DO30 (70% diesel and 30% n-octanol, V/V). All tests were conducted at two engine speeds of 1370 and 2150 r/min under a fixed torque of 125 N·m. The soot properties were characterized by thermogravimetric analyzer (TGA), transmission electron microscopy (TEM) and Raman spectroscopy (RS). The higher volatile organic fraction content, lower soot oxidation temperatures and lower activation energy from TGA results indicated that both the increasing n-octanol concentration and engine speed enhanced the soot oxidation reactivity. Additionally, quantitative analysis of TEM images showed that the soot derived from DO30 had the smallest primary particle diameters and fractal dimension, followed by those of soot produced by DO15 and D100. The RS results demonstrated that the n-octanol addition and higher engine speed led to a larger D1-FWHM (D1-full width at half maximum), AD1/AT (area ratio of D1 band and the total spectral) and AD3/AT (area ratio of D3 band and the total spectral) as well as a smaller La (crystallite width), revealing a lower degree of graphitization. Furthermore, the correlations between characterization parameters of soot properties and reactivity were nonlinear.

Journal of environmental sciences (China) published new progress about Diesel exhaust particles; Graphitization; Morphology; Oxidation reactivity; n-Octanol. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Name: n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Nicola, O. published the artcileCyclopentadienylmagnesium alkoxides derived from polyfunctional alcohols, Application of N2-(2-Hydroxyethyl)-N1,N1,N2-trimethyl-1,2-ethylenediamine, the main research area is cyclopentadienylmagnesium alkoxide; magnesium cyclopentadienyl alkoxide; magnesocene alc reaction; polymeric cyclopentadienylmagnesium alkoxide.

Magnesocene (1) reacts with polyfunctional alcs. (2a, N,N-dimethylethanolamine; 2b, 2-ethoxyethanol; 2c, 2-(2-ethoxyethoxy)ethanol; 2d, 2-[[(2-dimethylamino)ethyl]methylamino]ethanol) to yield polymeric cyclopentadienylmagnesium alkoxides [(η-C5H5)MgOR]x (3a-d). Compounds 3a-d dissolve in pyridine to yield solutions containing pyridine adducts of the corresponding monomers. These compounds all appear to contain formally 12-electron, pseudo-6-coordinate magnesium. Compound 1 reacts with 2,4-dimethyl-6-tert-butylphenol to form cyclopentadienyl (2,4-dimethyl-6-tert-butylphenoxy)magnesium, in which the steric bulk of the phenoxide ligand stabilizes the monomeric, 8-electron configuration.

Journal of Organometallic Chemistry published new progress about cyclopentadienylmagnesium alkoxide; magnesium cyclopentadienyl alkoxide; magnesocene alc reaction; polymeric cyclopentadienylmagnesium alkoxide. 2212-32-0 belongs to class alcohols-buliding-blocks, name is N2-(2-Hydroxyethyl)-N1,N1,N2-trimethyl-1,2-ethylenediamine, and the molecular formula is C7H18N2O, Application of N2-(2-Hydroxyethyl)-N1,N1,N2-trimethyl-1,2-ethylenediamine.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Arslan, Evrim published the artcileA blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach, Computed Properties of 111-87-5, the main research area is Computer-aided drug design; DFT; Octanol/water partition coefficient; SAMPL6; Solvation free energies.

Abstract: In this study quantum mech. methods were used to predict the solvation energies of a series of drug-like mols. both in water and in octanol, in the context of the SAMPL6 n-octanol/water partition coefficient challenge. In pharmaceutical design, n-octanol/water partition coefficient, LogP, describes the drug′s hydrophobicity and membrane permeability, thus, a well-established theor. method that rapidly determines the hydrophobicity of a drug, enables the progress of the drug design. In this study, the solvation free energies were obtained via six different methodologies (B3LYP, M06-2X and ωB97XD functionals with 6-311+G** and 6-31G* basis sets) by taking into account the environment implicitly; the methodol. chosen (B3LYP/6-311+G**) was used later to evaluate ΔGsolv by using explicit water as solvent. We optimized each conformer in different solvents sep., our calculations have shown that the stability of the conformers is highly dependent on the solvent environment. We have compared implicitly and explicitly solvated systems, the interaction of one explicit water with drug-mols. at the proper location leads to the prediction of more accurate LogP values.

Journal of Computer-Aided Molecular Design published new progress about Computer-aided drug design; DFT; Octanol/water partition coefficient; SAMPL6; Solvation free energies. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Computed Properties of 111-87-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Khan, Nabil Z published the artcileA Higher Altitude Is Associated with Increased Incidence of Infections following Primary Total Hip Arthroplasty., Computed Properties of 124-76-5, the main research area is Altitude; Costs; Database; Medicare; Total hip arthroplasty.

PURPOSE: The purpose of this study was to evaluate whether patients undergoing primary total hip arthroplasty (THA) at a higher elevation have higher rates of: 1) in-hospital length of stay (LOS); 2) surgical site infections (SSIs); 3) periprosthetic joint infections (PJIs); and 4) costs. MATERIALS AND METHODS: The Medicare claims database was used to identify patients who underwent primary THA at an altitude higher than 4,000 feet (ft). High-altitude patients were matched to patients who underwent primary THA at an altitude less than 100 ft, yielding 24,958 and 124,765 patients respectively. Outcomes that were assessed included in-hospital LOS, SSIs, PJIs, and costs of care. A P-value less than 0.001 was considered statistically significant. RESULTS: Patients in the study group had significantly longer in-hospital LOS (4 days vs 3 days, P<0.0001). In addition, patients in the study group had a significantly higher incidence and odds of developing SSIs (1.16% vs 0.86%; odds ratio [OR], 1.34; P<0.0001) and PJIs (0.91% vs 0.58%; OR, 1.56; P<0.0001) within 90-days following the index procedure, compared to matched controls. Higher altitude patients incurred higher day of surgery ($16,139.76 vs $15,279.42; P<0.0001) and 90-day costs ($18,647.51 vs $16,401.62; P<0.0001). CONCLUSION: This study demonstrated that primary THA procedures performed at an elevation higher than 4,000 ft are associated with longer in-hospital LOS, higher rates of SSIs, PJIs, and costs of care. Orthopedists and other healthcare professionals can use this information to provide adequate education for these patients regarding the potential complications that may occur following their procedure. Hip & pelvis published new progress about Altitude; Costs; Database; Medicare; Total hip arthroplasty. 124-76-5 belongs to class alcohols-buliding-blocks, name is rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol, and the molecular formula is C10H18O, Computed Properties of 124-76-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Englezos, Vasileios published the artcileSaccharomyces cerevisiae-Starmerella bacillaris strains interaction modulates chemical and volatile profile in red wine mixed fermentations, Application In Synthesis of 505-10-2, the main research area is volatile organic compound Saccharomyces Starmerella red wine fermentation; Extracellular metabolites; Mixed fermentation; Non-Saccharomyces; Starmerella bacillaris; Yeast interactions.

The use of Starmerella bacillaris in combination with Saccharomyces cerevisiae is considered as a state-of-the-art biol. application to modulate wine composition This application implies a detailed understanding of yeast-yeast interactions during mixed fermentations and their effect on the composition of the resulting wines. In this context, ten com. S. cerevisiae strains were used as partners of an indigenous, previously characterized Starm. bacillaris strain in order to get a better insight into the impact of S. cerevisiae strain employed. The different combinations of strains tested influenced the growth dynamics, the fermentation behavior and, as a consequence, wine composition in a couple-dependent manner. In addition, wines produced from mixed fermentations had significantly lower levels of ethanol, acetic acid and Et acetate, and showed higher amounts of glycerol, higher alcs. and esters compared to pure S. cerevisiae control fermentations This study reveals the importance of S. cerevisiae strain choice on the chem. composition of the wines produced from mixed culture fermentations with Starm. bacillaris.

Food Research International published new progress about pH. 505-10-2 belongs to class alcohols-buliding-blocks, name is 3-(Methylthio)propan-1-ol, and the molecular formula is C4H10OS, Application In Synthesis of 505-10-2.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Moon, Jeong-Yi published the artcileSeparation of scandium from yttrium in aqueous chloride media by solvent extraction with an acidic phosphinate extractant, Application of n-Octanol, the main research area is scandium yttrium separation chloride solvent extraction acidic phosphinate extractant.

Separation of scandium (Sc) from yttrium (Y) in aqueous chloride media was investigated by solvent extraction with bis(2,4,4-trimethylpentyl)phosphinic acid (Cyanex 272). Conventional slope anal. method revealed the extraction equilibrium formulation of the metals. Sc is more strongly extracted than Y by Cyanex 272, and the separation factor of the metals is quite high at 2.82 × 105. Complete stripping of Sc from the loaded organic solution of Cyanex272 could not be achieved, even with a high concentration of hydrochloric acid. Addition of 1-octanol as a modifier to the organic phase decreased the extractability of Sc, leading to successful stripping of Sc from the loaded organic solution

Solvent Extraction Research and Development, Japan published new progress about pH. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Application of n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Lei, Ying Duan published the artcileMeasuring the Octan-1-ol Air Partition Coefficient of Volatile Organic Chemicals with the Variable Phase Ratio Headspace Technique, Formula: C8H18O, the main research area is octanol air partition VOC variable phase ratio headspace; volatile organic compound partition octanol air.

There is a need to determine the equilibrium partition coefficient of volatile organic chems. between octan-1-ol and the gas phase, KOA, because it is being used to assess the potential for respiratory elimination from air-breathing organisms. Here we test the suitability of the variable phase ratio headspace technique for determining the KOA of volatile organic substances, using acetone, acetonitrile, Et acetate, 1,2-dichloroethane, propan-1-ol, butan-1-ol, p-xylene, trans-decalin, 1,3-dichlorobenzene, and 1,2,3,4-tetramethylbenzene as test substances. The method was found capable of measuring KOA values at temperatures between 40 and 110 °C in the range from 50 to 2000 with a relative standard error of approx. 8%. This allowed for the derivation of KOA values at 25 °C below 10 000. Higher KOA values close to the threshold for respiratory elimination of 100 000 cannot be determined reliably with this method.

Journal of Chemical & Engineering Data published new progress about Air. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Formula: C8H18O.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Nedyalkova, Miroslava A. published the artcileCalculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air, Safety of n-Octanol, the main research area is partition coefficient organic solvent octanol water octanol air calculation.

Partition coefficients define how a solute is distributed between two immiscible phases at equilibrium The exptl. estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibrium is presented. The octanol/water and octanol/air partition coefficients are predicted for a group of polar solvents using d. functional theory (DFT) calculations in combination with a solvation model based on d. (SMD) and are in excellent agreement with exptl. data. Thus, the use of quantum-chem. calculations to predict partition coefficients from free energies should be a valuable alternative for unknown solvents. The obtained results indicate that the SMD continuum model in conjunction with any of the three DFT functionals (B3LYP, M06-2X, and M11) agrees with the observed exptl. values. The highest correlation to exptl. data for the octanol/water partition coefficients was reached by the M11 functional; for the octanol/air partition coefficient, the M06-2X functional yielded the best performance. To the best of our knowledge, this is the first computational approach for the prediction of octanol/air partition coefficients by DFT calculations, which has remarkable accuracy and precision.

Journal of Chemical Information and Modeling published new progress about Air. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Safety of n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Rodgers, Timothy F. M. published the artcileComment on “”A Database of Experimentally Derived and Estimated Octanol-Air Partition Ratios (KOA)”” [J. Phys. Chem. Reference Data 50, 043101 (2021)], SDS of cas: 111-87-5, the main research area is polemic octanol air partition ratio database.

A polemic in response to Baskaran et al. is provided. Baskaran et al. presented an excellent database of KOA values that will be of immense value to the field going forward. Included in their article is a thorough discussion of the techniques used to measure or estimate KOA and their strengths and limitations. We are writing because the authors call into question, on the basis of polarity, many KOA measurements made with the gas chromatog.-retention time (GC-RT) technique. Baskaran et al. supported their suggested threshold with a finding of bias between the GC-RT measured K OA values and in silico estimations Although we agree that the GC-RT method with a non-polar column should not be used for highly polar mols. and that bas- ing a decision rule on the Abraham aA and bB parameters may be reasonable, we disagree with the threshold suggested by Baskaran et al. of aA + bB > 0.5. In our view, there is inadequate exptl. evidence to support such a stringent limit at this time. In this Comment, we treated the threshold proposed as a classifier model and applied it to data from their database. This showed that the threshold of aA + bB > 0.5 had a false-pos. rate of between 50% and 70%, rejecting many data points that did not show evidence of bias. (c) 2022 American Institute of Physics.

Journal of Physical and Chemical Reference Data published new progress about Air. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, SDS of cas: 111-87-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts