QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water−Air Partition Coefficients

1998 ◽  
Vol 38 (4) ◽  
pp. 720-725 ◽  
Author(s):  
Alan R. Katritzky ◽  
Yilin Wang ◽  
Sulev Sild ◽  
Tarmo Tamm ◽  
Mati Karelson
Keyword(s):  
Vapor Pressure ◽  
Partition Coefficients ◽  
Aqueous Solubility

Vapour pressures, aqueous solubility, Henry’s law constants and air/water partition coefficients of 1,8-dichlorooctane and 1,8-dibromooctane

Chemosphere ◽  
2006 ◽  
Vol 64 (11) ◽  
pp. 1829-1836 ◽  
Author(s):  
Sabine Sarraute ◽  
Ilham Mokbel ◽  
Margarida F. Costa Gomes ◽  
Vladimir Majer ◽  
Hervé Delepine ◽  
...  
Keyword(s):  
Partition Coefficients ◽  
Aqueous Solubility ◽  
Henry's Law ◽  
Henry’S Law ◽  
Henry’S Law Constants ◽  
Henry's Law Constants

Refinement and Extension of COSMO-RS-Trained Fragment Contribution Models for Predicting Partition Properties of C10–20 Chlorinated Paraffin Congeners

2021 ◽  
Author(s):  
Satoshi Endo
Keyword(s):  
Partition Coefficients ◽  
Aqueous Solubility ◽  
Stochastic Algorithm ◽  
Training Set ◽  
Subcooled Liquid ◽  
Conformer Generation ◽  
Model Predictions ◽  
Predicted Values ◽  
Chlorinated Paraffin ◽  
Long Chain

COSMO-RS-trained fragment contribution models (FCMs) to predict partition properties of chlorinated paraffin (CP) congeners were refined and extended. The improvement includes (i) the use of an improved conformer generation method for COSMO-RS, (ii) extension of training and validation sets for FCMs up to C<sub>20</sub> congeners covering short-chain (SCCPs), medium-chain (MCCPs) and long-chain CPs (LCCPs), and (iii) more realistic simulation of industrial CP mixture compositions by using a stochastic algorithm. Extension of the training set markedly improved the accuracy of model predictions for MCCPs and LCCPs, as compared to the previous study. The predicted values of the log octanol/water partition coefficients (<i>K</i><sub>ow</sub>) for CP mixtures agreed well with experimentally determined values from the literature. Using the established FCMs, this study provided a set of quantum chemically based predictions for 193 congener groups (C<sub>10–20</sub>, Cl<sub>0–21</sub>) regarding <i>K</i><sub>ow</sub>, air/water (<i>K</i><sub>aw</sub>), and octanol/air (<i>K</i><sub>oa</sub>) partition coefficients, subcooled liquid vapor pressure (VP) and aqueous solubility (<i>S</i><sub>w</sub>) in a temperature range of 5–45 °C as well as the respective enthalpy and internal energy changes.<br><br>This is a preprint version and has not yet been peer reviewed.

Relationships between aqueous solubility and octanol-water partition coefficients

Chemosphere ◽  
1980 ◽  
Vol 9 (11) ◽  
pp. 701-711 ◽  
Author(s):  
D. Mackay ◽  
A. Bobra ◽  
W.Y. Shiu ◽  
S.H. Yalkowsky
Keyword(s):  
Partition Coefficients ◽  
Aqueous Solubility

scholarly journals Physicochemical Properties of Chemical Pollutants Available in Food Contact Materials (FCM)

2019 ◽  
Vol 281 ◽  
pp. 06001
Author(s):  
Joanna Farhat ◽  
Joseph Saab ◽  
Juliette Stephan ◽  
Antonio Kashanna ◽  
Christelle Goutaudier ◽  
...  
Keyword(s):  
Vapor Pressure ◽  
Physicochemical Properties ◽  
Human Health Risk ◽  
Aqueous Solubility ◽  
Potential Effect ◽  
Contact Materials ◽  
Chemical Pollutants ◽  
Water Partition Coefficient ◽  
Recycling Systems ◽  
Recycled Material

Health and welfare of population are priority reasons to study the toxic effects of chemical pollutants. These effects can directly produce deterioration of health or can cause less healthful environment toxicity and restricting food production. Thereby, preventing such a consequence is important for human health risk assessment. In recent times, the use of recycled materials for packaging has undeniably been intensified. Nevertheless, recycling systems could not effectively eliminate the potential effect of chemical pollutants (alkyl phenol, phthalates, aldehydes, etc.) existent in such packages. The migration process and/or the ability of these pollutants to be absorbed into the recycled material, subsequently released by the packaging material, and then trapped by the matrices they contain, has become a potential source of exposure to consumers. This process is controlled by the nature of the packaging, time, temperature, and the physicochemical properties of the contaminant. The literature suffers from a lack of data related to the physicochemical (aqueous solubility, vapor pressure, Henry’s constant, etc...) of these contaminants. In this work, we are going to describe the experimental devices used for aqueous solubility, vapor pressure and octanol/water partition coefficient determination.

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