Tag: M.W=100-150

Mackay, Donald published the artcileKinetic Delay in Partitioning and Parallel Particle Pathways: Under-appreciated Aspects of Environmental Transport, Category: alcohols-buliding-blocks, the main research area is hydrophobic chem kinetic delay organic medium equilibrium condition attainment; parallel particle pathway hydrophobic chem equilibrium condition attainment.

General conditions under which highly hydrophobic chems. or, more generally, chems. with high partition ratios (HPR) in water or air, may experience unexpectedly long kinetic delays in approaching equilibrium conditions with organic media are outlined. Such a hydrophobic delay for KOW, or an aerophobic delay for KOA, may be misinterpreted as being caused by a change in partitioning behavior or mechanism, resulting in development of non-linear regression models describing inter-media partitioning. The partitioning is fundamentally linear but is distorted by a kinetic delay in partitioning. To illustrate this concept, fundamental equations describing the diffusive equilibration processes, including a complementary transport mechanism termed a parallel particle pathway (PPP), were compiled. Such a mechanism may simultaneously occur, shortening the HPR delay and complicating interpretation. In addition, five examples where the HPR delay explains observed and occasionally difficult-to-interpret environmental behavior of chems., i.e., air-aerosol partitioning, chem. accumulation in indoor dust and surfaces, air/vegetation partitioning, internal transport in organisms, and fish bioaccumulation and toxicity studies, are described. The authors believe the general HPR delay and PPP issues deserve exposure as a commonly occurring, often under-appreciated process.

Environmental Science & Technology published new progress about Air. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Category: alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Whelan, Michael J. published the artcileApplication of multimedia models for understanding the environmental behavior of volatile methylsiloxanes: Fate, transport, and bioaccumulation, Product Details of C8H18O, the main research area is review volatile methylsiloxane environmental behavior multimedia model; Environmental fate; Long-range transport potential; Multimedia fate and transport models; Persistence; Volatile methylsiloxane.

Multimedia fate and transport models (MFTMs) describe how chems. behave in the environment based on their inherent properties and the characteristics of receiving systems. We critically review the use of MFTMs for understanding the behavior of volatile methylsiloxanes (VMS). MFTMs have been used to predict the fate of VMS in wastewater treatment, rivers, lakes, marine systems, and the atm., and to assess bioaccumulation and trophic transfers. More widely, they have been used to assess the overall persistence, long-range transport potential (LRTP), and the propensity for atm.-surface exchange. The application of MFTMs for VMS requires particularly careful selection of model inputs because the properties of VMS differ from those of most organic compounds For example, although n-octanol/water partition coefficient (KOW) values are high, air:water partition coefficient (KAW) values are also high and n-octanol/air partition coefficient (KOA) values are relatively low. In addition, organic carbon/water partition coefficient (KOC) values are substantially lower than expectations based on KOW. This means that most empirical relationships between KOC and KOW are not appropriate. Good agreement between modeled and measured concentrations in air, sediment, and biota indicates that our understanding of environmental fate is reasonable. VMS compounds are “”fliers”” that principally partition to the atm., implying high LRTP, although they have low redeposition potential. They are degraded in air (half-lives 3-10 days) and, thus, have low overall persistence. In water, exposure can be limited by hydrolysis, volatilization, and partitioning to sediments (where degradation half-lives are likely to be high). In food webs, they are influenced by metabolism in biota, which tends to drive trophic dilution (i.e., trophic magnification factors are often but not always <1). Key remaining uncertainties include the following: (i) the strength and direction of the temperature dependence for KOC; (ii) the fate of atm. reaction products; and (iii) the magnitude of emissions to wastewater. Integrated Environmental Assessment and Management published new progress about Air. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Product Details of C8H18O.

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

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

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

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

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

Li, Miaosi published the artcileAutomated Femtoliter Droplet-Based Determination of Oil-Water Partition Coefficient, Application of n-Octanol, the main research area is femtoliter droplet oil water partition coefficient.

The oil-water partition coefficient of organic compounds is an essential parameter for the determination of their behaviors in environments, food, drug delivery, and biomedical systems, just to name a few. In this work, we establish a highly efficient approach to quantify the partition/distribution coefficient using surface femtoliter droplets. In our approach, droplets of 1-octanol were produced on the surface of a solid substrate in contact with the flow of an aqueous solution of the analyte. The analyte was rapidly enriched in the droplets from the flow and reached the partition equilibrium in a few seconds. The entire procedure was automated by continuous solvent exchange, and the analyte partition in the droplets was quantified from the in situ UV-vis spectrum collected by a microspectrophotometer. Our approach was validated for several substances with the octanol-water partition/distribution coefficient ranging from -1.5 to 4, where our results were in good agreement with the values reported in the literature. This method took ∼3 min to detect one analyte with the volume of the organic solvent at ∼50 μL. Thus, our surface droplet platform can greatly minimize the consumption of both solvent and analytes and can shorten the time for the determination of the partition of new compounds, which overcomes the drawbacks of the traditional shake-flask method and presents excellent reproducibility, high accuracy, cost-effectiveness, and labor-saving operation. The highly efficient micro/nanoextn., partition, and real-time detection enabled by the surface droplets has the potential for many other high-throughput applications.

Analytical Chemistry (Washington, DC, United States) published new progress about Drops. 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

Linnartz, Christian J. published the artcileAbout a Membrane with Microfluidic Porous-Wall Channels of Cylindrical Shape for Droplet Formation, Formula: C8H18O, the main research area is microfluidic droplet formation.

A low-energy emulsification process is hollow-fiber emulsification. In this process, the lumen diameter of the membrane mostly determines the droplet size. To gain smaller droplets, approaches for downsizing the inner diameter of membranes have to be carried out. In this work, we describe a new method for the fabrication of parallel microfluidic porous-wall channels of a homogeneous cylindrical shape with lumen diameters down to 7μm. Parallel and sym. porous-wall channels are induced into polyvinylidene fluoride membranes during the casting process. The technique comprises liquid-induced phase separation and phase-separation micromolding using thin glass and carbon fibers as molds and an inhouse designed tool to position the fibers. The channel positioning and alignment are verified within this work. We show and investigate the droplet formation in these porous-wall channels via hollow-fiber emulsification. The formed droplets are very small in diameter and size distribution. The droplet formation at varying flow rates and channel diameters is examined in detail. Moreover, an area of sufficient operating conditions is given using Weber and capillary numbers As a numbering-up approach, we show the simultaneous formation of spherical droplets in two parallel channels. With the proposed membrane fabrication using micromolding, we push the downscaling approach of hollow-fiber emulsification to lower micron ranges of the channel diameter With these small channels, droplets with a diameter down to 25μm were produced, which are more attractive for most applications.

Langmuir published new progress about Drops. 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

Sabatino, Spencer J. published the artcilePredicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol, Category: alcohols-buliding-blocks, the main research area is octanol water drug like compound partition mol simulation saturation; Partition coefficient; SAMPL7; Solvation free energy; log P.

Blind predictions of octanol/water partition coefficients at 298.15 K for 22 drug-like compounds were made for the SAMPL7 challenge. The octanol/water partition coefficients were predicted using solvation free energies computed using mol. dynamics simulations, wherein we considered the use of both pure and water-saturated 1-octanol to model the octanol-rich phase. Water and 1-octanol were modeled using TIP4P and TrAPPE-UA, resp., which have been shown to well reproduce the exptl. mutual solubility, and the solutes were modeled using GAFF. After the close of the SAMPL7 challenge, we addnl. made predictions using TIP4P/2005 water. We found that the predictions were sensitive to the choice of water force field. However, the effect of water in the octanol-rich phase was found to be even more significant and non-negligible. The effect of inclusion of water was addnl. sensitive to the chem. structure of the solute.

Journal of Computer-Aided Molecular Design published new progress about Drugs. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Category: alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts