Abstract
A quantitative structure–property relationship (QSPR) study of a binding constant of 18-crown-6 ether derivatives with sodium cation was performed. Constitutional, Topological and WHIM, as well as GETAWAY, 3D-MoRSE, and Aromaticity Indices descriptors generated from Dragon, were selected to describe the molecules. Self organizing map (SOM) was used to split the original data set into calibration and test set. Genetic algorithm-multiple linear regression technique was used to establish QSPR model for calibration set. Finally, the best six-dimensional model, developed on a calibration set of molecules and the external validation was performed on test set of molecules. The stability and predictability of QSPR model determined with the leave one out cross validated variance and the external-validated variance. This QSPR approach can contribute to a better understanding of structural factors of the crown ethers with metal cations and be useful in predicting the binding constant of other organic compounds with metal ions.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Journal of Inclusion Phenomena and Macrocyclic Chemistry
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
