In:
Open Chemistry, Walter de Gruyter GmbH, Vol. 11, No. 12 ( 2013-12-1), p. 2031-2039
Abstract:
Quantitative structure-retention relationship (QSRR) was developed for a series of estrane derivatives, on the basis of their retention data, obtained in reversed-phase thin-layer chromatography (RP TLC), and in silico molecular descriptors. Physicochemical and topological descriptors, as well as molecular bulkiness descriptors, were calculated from the optimized molecular structures. Full geometry optimization was achieved by using Austin Model 1 (AM1) semi-empirical molecular orbital method. In the present study, QSRR analysis was based on principal component analysis (PCA), multiple linear regression (MLR) and partial least squares (PLS) method. PCA was applied in order to reveal similarities or dissimilarities between analytes, and MLR and PLS regression methods were carried out in order to identify the most important in silico molecular descriptors and quantify their influence on the retention behaviour of studied compounds. Physically meaningful and statistically significant structure-retention relationships were established.
Type of Medium:
Online Resource
ISSN:
2391-5420
DOI:
10.2478/s11532-013-0328-y
Language:
Unknown
Publisher:
Walter de Gruyter GmbH
Publication Date:
2013
detail.hit.zdb_id:
2825411-9
