Continuous and Automated Slug Flow Nanoextraction for Rapid Partition Coefficient Measurement

The Analyst ◽  
2021 ◽  
Author(s):  
Emory Morris Payne ◽  
Shane Scott Wells ◽  
R. T. Kennedy
Keyword(s):  
Partition Coefficient ◽  
Slug Flow ◽  
Partition Coefficients ◽  
Shake Flask ◽  
Environmental Chemistry ◽  
Log Kow ◽  
Coefficient Measurement

Octanol-water partition coefficients (log Kow) are widely used in pharmaceutical and environmental chemistry to assess the lipophilicity of compounds. Traditionally log Kow is determined using a shake-flask method that uses...

Partition Coefficient Ratios and Tumour Perfusion Studied with 85mKr and 133Xe

1987 ◽  
Vol 26 (06) ◽  
pp. 253-257
Author(s):  
M. Mäntylä ◽  
J. Perkkiö ◽  
J. Heikkonen
Keyword(s):  
Partition Coefficient ◽  
Partition Coefficients ◽  
Regional Blood Flow ◽  
Blood Perfusion ◽  
Compartmental Analysis ◽  
Malignant Tumour ◽  
Mean Value ◽  
Perfusion Rate ◽  
Biological Variables ◽  
The Mean

The relative partition coefficients of krypton and xenon, and the regional blood flow in 27 superficial malignant tumour nodules in 22 patients with diagnosed tumours were measured using the 85mKr- and 133Xe-clearance method. In order to minimize the effect of biological variables on the measurements the radionuclides were injected simultaneously into the tumour. The distribution of the radiotracers was assumed to be in equilibrium at the beginning of the experiment. The blood perfusion was calculated by fitting a two-exponential function to the measuring points. The mean value of the perfusion rate calculated from the xenon results was 13 ± 10 ml/(100 g-min) [range 3 to 38 ml/(100 g-min)] and from the krypton results 19 ± 11 ml/(100 g-min) [range 5 to 45 ml/(100 g-min)]. These values were obtained, if the partition coefficients are equal to one. The equations obtained by using compartmental analysis were used for the calculation of the relative partition coefficient of krypton and xenon. The partition coefficient of krypton was found to be slightly smaller than that of xenon, which may be due to its smaller molecular weight.

Interphase distribution of 2-furylethylenes

1985 ◽  
Vol 50 (8) ◽  
pp. 1642-1647 ◽  
Author(s):  
Štefan Baláž ◽  
Anton Kuchár ◽  
Ernest Šturdík ◽  
Michal Rosenberg ◽  
Ladislav Štibrányi ◽  
...  
Keyword(s):  
Partition Coefficient ◽  
Partition Coefficients ◽  
Transport Rate ◽  
Phase System ◽  
Two Phase ◽  
Interphase Distribution ◽  
Distribution Kinetics ◽  
System 1 ◽  
Kinetics Of

The distribution kinetics of 35 2-furylethylene derivatives in two-phase system 1-octanol-water was investigated. The transport rate parameters in direction water-1-octanol (l1) and backwards (l2) are partition coefficient P = l1/l2 dependent according to equations l1 = logP - log(βP + 1) + const., l2 = -log(βP + 1) + const., const. = -5.600, β = 0.261. Importance of this finding for assesment of distribution of compounds under investigation in biosystems and also the suitability of the presented method for determination of partition coefficients are discussed.

scholarly journals Exploring the octanol–water partition coefficient dataset using deep learning techniques and data augmentation

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Nadin Ulrich ◽  
Kai-Uwe Goss ◽  
Andrea Ebert
Keyword(s):  
Partition Coefficient ◽  
Data Augmentation ◽  
Environmental Chemistry ◽  
Chemical Properties ◽  
Predictive Performance ◽  
Chemical Structures ◽  
Tautomeric Forms ◽  
Learning Techniques ◽  
Water Partition Coefficient ◽  
Using Data

AbstractToday more and more data are freely available. Based on these big datasets deep neural networks (DNNs) rapidly gain relevance in computational chemistry. Here, we explore the potential of DNNs to predict chemical properties from chemical structures. We have selected the octanol-water partition coefficient (log P) as an example, which plays an essential role in environmental chemistry and toxicology but also in chemical analysis. The predictive performance of the developed DNN is good with an rmse of 0.47 log units in the test dataset and an rmse of 0.33 for an external dataset from the SAMPL6 challenge. To this end, we trained the DNN using data augmentation considering all potential tautomeric forms of the chemicals. We further demonstrate how DNN models can help in the curation of the log P dataset by identifying potential errors, and address limitations of the dataset itself.

Apparent octanol/water partition coefficients of pentachlorophenol as a function of pH

1982 ◽  
Vol 60 (16) ◽  
pp. 2104-2106 ◽  
Author(s):  
Klaus L. E. Kaiser ◽  
Ilze Valdmanis
Keyword(s):  
Aqueous Solution ◽  
Ionic Strength ◽  
Partition Coefficient ◽  
Linear Function ◽  
Partition Coefficients ◽  
Extreme Values ◽  
Log P ◽  
Water Partition Coefficient ◽  
Non Linear ◽  
Good Agreement

The apparent 1-octanol/water partition coefficient (log PApp) of pentachlorophenol (PCP) varies in non-linear function with pH of the aqueous solution. In the range of pH 1.2 to 13.5 extreme values of log PApp 4.84 at pH 1.2 and log PApp 1.3 at pH 10.5 were observed. In the alkaline regime, log PApp increases strongly with the ionic strength. The ion-corrected partition coefficient of PCP was found to be log P 5.05 in good agreement with literature values.

scholarly journals Partition Coefficients (logP) of Hydrolysable Tannins

Molecules ◽  
2020 ◽  
Vol 25 (16) ◽  
pp. 3691 ◽  
Author(s):  
Valtteri Virtanen ◽  
Maarit Karonen
Keyword(s):  
Partition Coefficients ◽  
Shake Flask ◽  
Structural Features ◽  
Uv Detection ◽  
Hydrolysable Tannins

The partition coefficients (logP) between n-octanol and water of 47 purified and characterized hydrolysable tannins were measured with the shake flask method utilizing UPLC and HPLC with UV detection. Results show that galloyl glucoses and gallotannins are clearly more hydrophobic than ellagitannins but the differences in hydrophobicity within ellagitannins are more varied than within galloyl glucoses or gallotannins. Most notable structural features that were found to influence the hydrophobicity of ellagitannins were the number of free galloyl groups, acyclic versus cyclic polyol, substitution of the anomeric position of glucose and 4C1 versus 1C4 conformation of the glucopyranose core.

Partitioning of charged and neutral dextran-dye derivatives in biphasic cellulose nanocrystal suspensions

2008 ◽  
Vol 86 (6) ◽  
pp. 503-511 ◽  
Author(s):  
Stephanie Beck-Candanedo ◽  
David Viet ◽  
Derek G Gray
Keyword(s):  
Molecular Weight ◽  
Partition Coefficient ◽  
Cellulose Nanocrystals ◽  
Partition Coefficients ◽  
Virial Coefficient ◽  
Total Concentration ◽  
Second Virial Coefficient ◽  
Fluorescein Isothiocyanate ◽  
Blue Dextran ◽  
Molecular Weights

The partitioning behaviour of dye-labeled dextrans of high molecular weight in aqueous suspensions of native cellulose nanocrystals was studied. Cellulose concentrations lie in the isotropic–nematic coexistence region. Blue dextrans of various molecular weights and degrees of substitution of dye molecules (anionic Cibacron blue 3G-A) were investigated. Increasing the total concentration of blue dextran and degree of dye substitution led to increasing partition coefficients. Increasing dextran molecular weight resulted in higher partition coefficients, in agreement with theory. Partition coefficients were larger than predicted theoretically using a second virial coefficient approximation. Electrostatic and entropic contributions to the partition coefficient of blue dextran are discussed. Dextrans labeled with neutral fluorescein isothiocyanate did not partition preferentially in this system.Key words: partition coefficient, cellulose nanocrystals, dextrans, degree of substitution, polyelectrolyte.

Continuous-flow microfluidic method for octanol-water partition coefficient measurement

2014 ◽  
Vol 380 ◽  
pp. 116-120 ◽  
Author(s):  
Khaled Stephan ◽  
Joseph Saab ◽  
Ilham Mokbel ◽  
Christelle Goutaudier ◽  
Rosaria Ferrigno
Keyword(s):  
Partition Coefficient ◽  
Continuous Flow ◽  
Water Partition Coefficient ◽  
Coefficient Measurement
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