3D-modelling and prediction by WHIM descriptors. Part 9. Chromatographic relative retention time and physico-chemical properties of polychlorinated biphenyls (PCBs)
✍ Scribed by P Gramatica; N Navas; R Todeschini
- Book ID
- 104309530
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 168 KB
- Volume
- 40
- Category
- Article
- ISSN
- 0169-7439
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✦ Synopsis
Physico-chemical properties of polychlorinated biphenyls PCBs congeners have been extensively studied searching for Ž . quantitative structure-property relationships QSPR . The chemical description of PCBs structure is made in terms of WHIM descriptors, which are 3D molecular descriptors taking into account size, shape, symmetry and atom distribution of the molecules. The regression models have been obtained by optimizing their prediction power and by selecting the best subset of descriptors by genetic algorithm. The results confirm the capability of this approach to give predictive models for important physico-chemical properties, such as relative retention time, log K , melting point, total surface area, Henry's law conow stant, solubility, and aqueous activity coefficients.