Estimating the physicochemical properties of polyhalogenated aromatic and aliphatic compounds using UPPER: Part 2. Aqueous solubility, octanol solubility and octanol–water partition coefficient
• 19 New group descriptors are added to predict the equilibrium properties. • Aqueous solubility predicted with an average absolute error of 0.397 log units. • Octanol solubility predicted with an average absolute error of 0.591 log units. • Log Kow predicted with an average absolute error of 0.842...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Admire, Brittany [verfasserIn] |
|---|
| Format: |
E-Artikel |
|---|---|
| Sprache: |
Englisch |
| Erschienen: |
2015 |
|---|
| Schlagwörter: |
Polychlorodiphenyl ethers (PCDEs) |
|---|
| Umfang: |
6 |
|---|
| Übergeordnetes Werk: |
Enthalten in: MPI vs Fortran coarrays beyond 100k cores: 3D cellular automata - Shterenlikht, Anton ELSEVIER, 2019, chemistry, biology and toxicology as related to environmental problems, Amsterdam [u.a.] |
|---|---|
| Übergeordnetes Werk: |
volume:119 ; year:2015 ; pages:1441-1446 ; extent:6 |
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10.1016/j.chemosphere.2014.10.031 |
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| 520 | |a • 19 New group descriptors are added to predict the equilibrium properties. • Aqueous solubility predicted with an average absolute error of 0.397 log units. • Octanol solubility predicted with an average absolute error of 0.591 log units. • Log Kow predicted with an average absolute error of 0.842 log units. | ||
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• 19 New group descriptors are added to predict the equilibrium properties. • Aqueous solubility predicted with an average absolute error of 0.397 log units. • Octanol solubility predicted with an average absolute error of 0.591 log units. • Log Kow predicted with an average absolute error of 0.842 log units. |
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