Field determination and QSPR prediction of equilibrium-status soil/vegetation partition coefficient of PCDD/Fs

2014 ◽  
Vol 276 ◽  
pp. 278-286 ◽  
Author(s):  
Li Li ◽  
Qiang Wang ◽  
Xinghua Qiu ◽  
Yian Dong ◽  
Shenglan Jia ◽  
...  
Keyword(s):  
Partition Coefficient ◽  
Equilibrium Status

Partition Coefficient of 133Xe between Blood and Eye Tissues

1975 ◽  
Vol 14 (04) ◽  
pp. 301-309
Author(s):  
A. Marczak ◽  
A. Moszczyńska-Kowalska ◽  
H. Kowalski
Keyword(s):  
Partition Coefficient ◽  
Aqueous Humour ◽  
Vitreous Body ◽  
Flow Measurements ◽  
Solubility Coefficient ◽  
Eye Muscles ◽  
Eye Tissues ◽  
Relative Solubility ◽  
Blood Flow Measurements

SummaryThe relative solubility coefficient of 133Xe and the tissue-blood partition coefficient for the aqueous humour vitreous body, conjunctiva and external eye muscles of the rabbit were determined in vitro at 37° C and at various haematocrit values. The partition coefficient for haematocrit 40 was: for the aqueous humour 0,49 ml/ml, for the vitreous body 0,50 ml/ml, for the conjunctiva 0,81 ml/g and for the external eye muscles 0,77 ml/g. It was found that the solubility of 133Xe in rabbit erythrocytes is about 50 per cent higher than that in human red cells. The consequences of this fact for the precision of blood flow measurements by the method of tissue clearance are discussed.

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.

Prediction of Lipophilicity of some Quinolone Derivatives by using Quantitative Structure- Activity Relationship

2019 ◽  
Vol 16 ◽  
Author(s):  
Meysam Shirmohammadi ◽  
Zakiyeh Bayat ◽  
Esmat Mohammadinasab
Keyword(s):  
Partition Coefficient ◽  
Principal Component ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Selection Methods ◽  
Qsar Study ◽  
Structure Activity ◽  
Descriptor Selection

: Quantitative structure activity relationship (QSAR) was used to study the partition coefficient of some quinolones and their derivatives. These molecules are broad-spectrum antibiotic pharmaceutics. First, data were divided into two categories of train and test (validation) sets using random selection method. Second, three approaches including stepwise selection (STS) (forward), genetic algorithm (GA), and simulated annealing (SA) were used to select the descriptors, with the aim of examining the effect feature selection methods. To find the relation between descriptors and partition coefficient, multiple linear regression (MLR), principal component regression (PCR) and partial least squares (PLS) were used. QSAR study showed that the both regression and descriptor selection methods have vital role in the results. Different statistical metrics showed that the MLR-SA approach with (r2=0.96, q2=0.91, pred_r2=0.95) gives the best outcome. The proposed expression by MLR-SA approach can be used in the better design of novel quinolones and their derivatives.

Nano-ZrO2/TiO2 Impregnated Orange Wood Sawdust and Peach Stone Shell Adsorbents for Cr (VI) Removal

2020 ◽  
Vol 16 (7) ◽  
pp. 880-892
Author(s):  
Şerife Parlayıcı ◽  
Kübra Tuna Sezer ◽  
Erol Pehlivan
Keyword(s):  
Contact Time ◽  
Ph Value ◽  
Order Kinetic ◽  
Adsorption Parameters ◽  
Wood Sawdust ◽  
Adsorption Data ◽  
Langmuir Isotherm Model ◽  
Pseudo Second Order ◽  
Ft Ir ◽  
Equilibrium Status

Background: In this work, Cr (VI) adsorption on nano-ZrO2๏TiO2 impregnated orange wood sawdust (Zr๏Ti/OWS) and nano-ZrO2๏TiO2 impregnated peach stone shell (Zr๏Ti/PSS) was investigated by applying different adsorption parameters such as Cr (VI) concentrations, contact time, adsorbent dose, and pH for all adsorbents. Methods: The adsorbents were characterized by SEM and FT-IR. The equilibrium status was achieved after 120 min of contact time and optimum pH value around 2 were determined for Cr (VI) adsorption. Adsorption data in the equilibrium is well-assembled by the Langmuir model during the adsorption process. Results: Langmuir isotherm model showed a maximum adsorption value of OWS: 21.65 mg/g and Zr๏Ti/OWS: 27.25 mg/g. The same isotherm displayed a maximum adsorption value of PSS: 17.64 mg/g, and Zr๏Ti/PSS: 31.15 mg/g. Pseudo-second-order kinetic models (R2=0.99) were found to be the best models for describing the Cr (VI) adsorption reactions. Conclusıon: Thermodynamic parameters such as changes in ΔG°, ΔH°, and ΔS° have been estimated, and the process was found to be spontaneous.

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 QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors

2009 ◽  
Vol 7 (4) ◽  
pp. 846-856 ◽  
Author(s):  
Andrey Toropov ◽  
Alla Toropova ◽  
Emilio Benfenati
Keyword(s):  
Partition Coefficient ◽  
Organometallic Compounds ◽  
Applicability Domain ◽  
Training Set ◽  
Input Line ◽  
Test Set ◽  
Water Partition Coefficient ◽  
Definition Of

AbstractUsually, QSPR is not used to model organometallic compounds. We have modeled the octanol/water partition coefficient for organometallic compounds of Na, K, Ca, Cu, Fe, Zn, Ni, As, and Hg by optimal descriptors calculated with simplified molecular input line entry system (SMILES) notations. The best model is characterized by the following statistics: n=54, r2=0.9807, s=0.677, F=2636 (training set); n=26, r2=0.9693, s=0.969, F=759 (test set). Empirical criteria for the definition of the applicability domain for these models are discussed.

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