An algorithm for predicting tissue : Blood partition coefficients of organic chemicals fromn‐octanol: Water partition coefficient data

1995 ◽  
Vol 46 (1) ◽  
pp. 117-129 ◽  
Author(s):  
Patrick Poulin ◽  
Kannan Krishnan
Keyword(s):  
Partition Coefficient ◽  
Partition Coefficients ◽  
Organic Chemicals ◽  
Water Partition Coefficient

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.

Development of predictive models for silicone rubber–water partition coefficients of hydrophobic organic contaminants

2019 ◽  
Vol 21 (12) ◽  
pp. 2020-2030
Author(s):  
Huichao Sun ◽  
Xianhai Yang ◽  
Xuehua Li ◽  
Xiaochen Jin
Keyword(s):  
Partition Coefficient ◽  
Organic Compounds ◽  
Silicone Rubber ◽  
Predictive Models ◽  
Organic Contaminants ◽  
Partition Coefficients ◽  
Hydrophobic Organic Compounds ◽  
Hydrophobic Organic Contaminants ◽  
Water Partition Coefficient ◽  
Qsar Models

The developed TLSER and QSAR models can be used to predict silicone rubber (passive sampler material)–water partition coefficient (Ksrw) of hydrophobic organic compounds (HOCs).

Evaluation of adsorbability of pesticides in water on powdered activated carbon using octanol-water partition coefficient

1997 ◽  
Vol 35 (7) ◽  
pp. 219-226 ◽  
Author(s):  
Jian-ying Hu ◽  
Takako Aizawa ◽  
Yasumoto Magara
Keyword(s):  
Activated Carbon ◽  
Adsorption Isotherm ◽  
Partition Coefficient ◽  
Partition Coefficients ◽  
Powdered Activated Carbon ◽  
Adsorption Parameters ◽  
Pesticide Concentration ◽  
Water Partition Coefficient ◽  
Pesticides In Water ◽  
High Polarity

The 1-octanol-water partition coefficients (logPow) of seven pesticides, i.e., Hymexazol, methomyl, imidacloprid, thiophanatemethyl, carbaryl, linuron, thiobencarb, were determined by RPHPLC method. The relation between these estimated logPow and adsorption isotherm parameters on powdered activated carbon was studied by correlating their logPow values with the Freundlich adsorption parameters. The adsorption parameter, logk, was found to increase with the increase of logPow for the pesticides examined. The activated carbon amount needed for lowering pesticide concentration from 500 μg/l to 50 μg/l was calculated. The amount of activated carbon needed for hymexazol (logPow, 0.11) was 688.5 mg/l, while that for thiobencarb (logPow, 3.78) was 5.1 mg/l, which suggests that pesticides with a high polarity, i.e., a low Pow, are difficult to remove by powdered activated carbon.

scholarly journals Phospholipid-subclass-specific partitioning of lipophilic ions in membrane–water systems

1999 ◽  
Vol 338 (3) ◽  
pp. 651-658
Author(s):  
Youchun ZENG ◽  
Xianlin HAN ◽  
Richard W. GROSS
Keyword(s):  
Partition Coefficient ◽  
Partition Coefficients ◽  
Dipole Potential ◽  
Membrane Dipole Potential ◽  
Anionic Phospholipids ◽  
Subcellular Membrane ◽  
Water Partition Coefficient ◽  
Membrane Compartments ◽  
Striking Contrast ◽  
Cationic Amphiphile

Herein, we systematically investigate phospholipid-subclass-specific alterations in the partitioning of both cationic and anionic amphiphiles to identify the importance of ester, ether and vinyl ether linkages at the sn-1 position of phospholipids in the partitioning of charged amphiphiles. The results demonstrated that the membrane–water partition coefficient of a prototypic cationic amphiphile (i.e. 3,3´-dipropylthiadicarbocyanine iodide) was approximately 2.5 times higher in membranes comprised of plasmenylcholine in comparison with membranes comprised of either phosphatidylcholine or plasmanylcholine. In striking contrast, the membrane–water partition coefficient of a prototypic anionic amphiphile [i.e. bis-(1,3-dibutylbarbituric acid)trimethine oxonol] in membranes comprised of plasmenylcholine was ≈ 2.5 times lower than that manifest in membranes comprised of phosphatidylcholine or plasmanylcholine. Utilizing these experimentally determined partition coefficients,the relative membrane dipole potential of membranes comprised of plasmenylcholine was calculated and found to be ≈ 25 mV lower than in membranes comprised of phosphatidylcholine or plasmanylcholine. This lower membrane dipole potential in membranes comprised of plasmenylcholine is equivalent to the membrane potential induced by incorporation of ≈ 25 mol% of anionic phospholipids in membranes comprised of phosphatidylcholine. Collectively, these results demonstrate that phospholipid-subclass-specific differences in the membrane dipole potential contribute to alterations in the partitioning of lipophilic ions in membrane bilayers comprised of distinct phospholipid subclasses. Moreover, they suggest that these physicochemical differences can be exploited to facilitate the targeting of charged lipophilic drugs to specific cells and subcellular membrane compartments.

scholarly journals A predictive PC-SAFT EOS based on COSMO for pharmaceutical compounds

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Samane Zarei Mahmoudabadi ◽  
Gholamreza Pazuki
Keyword(s):  
Partition Coefficient ◽  
Partition Coefficients ◽  
Mixed Solvents ◽  
Pharmaceutical Compounds ◽  
Solubility Data ◽  
Logarithmic Scale ◽  
Proposed Model ◽  
Water Partition Coefficient ◽  
Pure And Mixed Solvents

AbstractThe present study was conducted to develop a predictive type of PC-SAFT EOS by incorporating the COSMO computations. With the proposed model, the physical adjustable inputs to PC-SAFT EOS were determined from the suggested correlations with dependency to COSMO computation results. Afterwards, we tested the reliability of the proposed predictive PC-SAFT EOS by modeling the solubility data of certain pharmaceutical compounds in pure and mixed solvents and their octanol/water partition coefficients. The obtained RMSE based on logarithmic scale for the predictive PC-SAFT EOS was 1.435 for all of the solubility calculations. The reported values (1.435) had a lower value than RMSE for COSMO-SAC model (4.385), which is the same as that for RMSE for COSMO-RS model (1.412). The standard RMSE for octanol/water partition coefficient of the investigated pharmaceutical compounds was estimated to be 1.515.

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