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Fluid Phase Equilibria, ISSN 0378-3812, 2009, Volume 285, Issue 1, pp. 8 - 14
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 07/2018, Volume 39, Issue 20, pp. 1444 - 1454
Aqueous solubility and partition coefficient are important physical properties of small molecules. Accurate theoretical prediction of aqueous solubility and... 
topological learning | partition coefficient | multitask learning | aqueous solubility | deep neural networks | persistent homology | TOPOLOGY | ORGANIC-MOLECULES | DRUG DISCOVERY | LOG P | ADDITIVE-MODEL | CHEMISTRY, MULTIDISCIPLINARY | ATOM TYPE | COMPUTATION | LIPOPHILICITY | Data mining | Neural networks | Machine learning
Journal Article
1997, Wiley series in solution chemistry, ISBN 0471973971, Volume 2, viii, 170
Book
Environmental Science & Technology, ISSN 0013-936X, 10/2015, Volume 49, Issue 20, pp. 12112 - 12119
Journal Article
Building and Environment, ISSN 0360-1323, 2011, Volume 46, Issue 9, pp. 1785 - 1796
Journal Article
Chemosphere, ISSN 0045-6535, 05/2019, Volume 223, pp. 731 - 737
In recent years, organic ultraviolet filters (UVFs) received considerable attention as a group of emerging contaminants, including in Australia where the use... 
Single dose design | Partition coefficient | Diffusion coefficient | Passive sampling | Organic UV filters | CONTAMINANTS | HYDROCARBONS | SIZE | RUBBER | BIOAVAILABILITY | ENVIRONMENTAL SCIENCES | FISH | SUNSCREENS | DENSITY POLYETHYLENE LDPE | IN-SITU | SURFACE WATERS | Index Medicus
Journal Article
ANALYTICAL CHEMISTRY, ISSN 0003-2700, 08/2019, Volume 91, Issue 16, pp. 10371 - 10375
The oil-water partition coefficient of organic compounds is an essential parameter for the determination of their behaviors in environments, food, drug... 
CHEMISTRY, ANALYTICAL | ACID | FLUORESCENT DYE | MODEL | SOLUBILITY | PREDICTION | TOOL | Solvents | Chemical partition | Drug delivery systems | Automation | Octanol | Drug delivery | Coefficients | Substrates | Real time operation | Partitions | Aqueous solutions | 1-Octanol | Droplets | Organic compounds
Journal Article
Fluid Phase Equilibria, ISSN 0378-3812, 02/2014, Volume 363, pp. 233 - 238
•The octanol–water partition coefficient (Kow) of ionic liquids (ILs) is predicted from first principles.•The Pitzer–Debye–Hückel model is used for long-range... 
Octanol–water partition coefficient | COSMO-SAC | Ionic liquid | Infinite dilution activity coefficient | Octanol-water partition coefficient | ENVIRONMENTAL-IMPACT | PYRIDINIUM | CHEMISTRY, PHYSICAL | TOXICITY | MODEL | IMIDAZOLIUM | PARAMETERS | ELECTROLYTES | ENGINEERING, CHEMICAL | THERMODYNAMICS | VAPOR-PRESSURE | AQUEOUS SOLUBILITY
Journal Article
Chemical Engineering Science, ISSN 0009-2509, 04/2019, Volume 197, pp. 150 - 158
•The MD/COSMOmic method outperforms COSMOtherm and is only second to EPA.•MD/COSMOmic approach can be potentially applied to complex formulations.•Partitioning... 
Complex formulations | MD simulations | COSMOmic | Octanol-water | Partition coefficient | AUXILIARY BASIS-SETS | UNIFAC | STRATUM-CORNEUM PERMEABILITY | DRUG-DELIVERY | ENGINEERING, CHEMICAL | LIMITING ACTIVITY-COEFFICIENTS | FORCE-FIELD | MICROSCOPIC DIFFUSION-MODEL | COSMO-RS | MOLECULAR-DYNAMICS SIMULATIONS | WATER | Case studies | Molecular dynamics | Thermodynamics | Analysis | Methods
Journal Article