Martin, D.; Maran, U.; Sild, S.; Karelson, M. QSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane. J. Phys. Chem. B 2007, 111, 33, 9853-9857.
QDB archive DOI: 10.15152/QDB.117 DOWNLOAD
QsarDB content
Property logS_hept: logarithm of solubility in n-heptane [mol/L]
Eq1: QSPR for solubility in n-heptane
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
| Name | Type | n |
R2 |
σ |
|---|---|---|---|---|
| Training set | training | 15 | 0.905 | 0.377 |
Property logS_oct: logarithm of solubility in 1-octanol [mol/L]
Eq5: QSPR for solubility in 1-octanol
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
| Name | Type | n |
R2 |
σ |
|---|---|---|---|---|
| Training set | training | 15 | 0.964 | 0.248 |
Citing
When using this QDB archive, please cite (see details) it together with the original article:
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Piir, G. Data for: QSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane. QsarDB repository, QDB.117. 2014. http://dx.doi.org/10.15152/QDB.117
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Martin, D.; Maran, U.; Sild, S.; Karelson, M. QSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane. J. Phys. Chem. B 2007, 111, 9853-9857. http://dx.doi.org/10.1021/jp071679x
Metadata
| Title: | Martin, D.; Maran, U.; Sild, S.; Karelson, M. QSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane. J. Phys. Chem. B 2007, 111, 33, 9853-9857. |
| Abstract: | Solubility of polyaromatic hydrocarbons (PAH) and carbon nanostructures is important both from the technical and environmental points of view. In the present work, two general quantitative structure - property relationship (QSPR) models were developed, describing the solubility of PAH-s and fullerene (C60 ) in two different condensed media (1-octanol and n-heptane). Statistically good QSPR models were obtained by using forward selection techniques from large space of theoretical molecular descriptors. The physical meaning of the models is discussed and analyzed. |
| URI: | http://hdl.handle.net/10967/117
http://dx.doi.org/10.15152/QDB.117 |
| Date: | 2014-10-10 |
Files in this item
| Name | Description | Format | Size | View |
|---|---|---|---|---|
| 2007JPCB9853.zip | QSPR models for PAHs and C60 solubility in n-heptane and 1-octanol | application/zip | 22.17Kb | View/ |
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Original publications
University of Tartu (Estonia), Institute of Chemistry, Molecular Technology -
QnSAR-s or QnSPR-s for nanostructures, nanoparticles or nanomaterials
University of Tartu (Estonia), Institute of Chemistry, Molecular Technology