Abstract
Aqueous solubilities of polychlorinated biphenyls have been correlated with topological molecular descriptors which are functions of local and global invariants of labeled hydrogen filled graphs. Morgan extended connectivity and nearest neighboring codes have been used as local graph invariants. The number of chlorine atoms in biphenyls has been employed as a global graph invariant. Present results show that taking into account correlation weights of global invariants gives quite reasonable improvement of statistical characteristics for the prediction of aqueous solubilities of polychlorinated biphenyls.
| Original language | English |
|---|---|
| Pages (from-to) | 500-523 |
| Number of pages | 24 |
| Journal | Central European Journal of Chemistry |
| Volume | 2 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - Jul 2004 |
Keywords
- Aqueous solubility
- Graph invariants
- Polychlorinated biphenyls
- QSPR modeling
- Topological descriptors
ASJC Scopus subject areas
- Chemistry(all)
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Castro, E. A., Toropov, A. A., Nesterova, A. I., & Nabiev, O. M. (2004). QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants. Central European Journal of Chemistry, 2(3), 500-523. https://doi.org/10.2478/BF02476204