Modeling of solubility by topological indices and physicochemical parameters of thia and aza crown ethers
Keywords:
QSPR / Topological Indices / solubility / thia and aza crown ethersAbstract
This paper deals with a Quantitative Structure Property relationship (QSPR) study on a large set of thia and aza crown ethers using a combination of topological indices and physicochemical parameters. The regression analysis has been carried out assuming linear relationship between ClogS and topological indices, physicochemical parameters. The analysis of the data has indicated that an excellent model is obtained when these topological indices are combined with some classical descriptor. The obtained model is further supported through cross validation.
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