Molecular structure and gas chromatographic retention behavior of the components of Ylang-Ylang oil.

Abstract:

:Using quantitative structure-retention relationships (QSRR) methodologies the Kovats gas chromatographic retention indices for both apolar (DB-1) and polar (DB-Wax) columns for 48 compounds from Ylang-Ylang essential oil were empirically predicted from calculated and experimental data on molecular structure. Topological, geometric, and electronic descriptors were obtained for model generation. Relationships between descriptors and the retention data reported were established by linear multiple regression, giving equations that can be used to predict the Kovats indices for compounds present in essential oils, both in DB-1 and DB-Wax columns. Factor analysis was performed to interpret the meaning of the descriptors included in the models. The prediction model for the DB-1 column includes descriptors such as Randic's first-order connectivity index (1X), the molecular surface (MSA), the sum of the atomic charge on all the hydrogens (QH), Randic's third-order connectivity index (3X) and the molecular electronegativity (chi). The prediction model for the DB-Wax column includes the first three descriptors mentioned for the DB-1 column (1X, MSA and QH) and the most negative charge (MNC), the global softness (S), and the difference between Randic's and Kier and Hall's third-order connectivity indexes (3X-3XV).

journal_name

J Pharm Sci

authors

Olivero J,Gracia T,Payares P,Vivas R,Díaz D,Daza E,Geerlings P

doi

10.1021/js960196u

subject

Has Abstract

pub_date

1997-05-01 00:00:00

pages

625-30

issue

5

eissn

0022-3549

issn

1520-6017

pii

S0022-3549(15)50297-9

journal_volume

86

pub_type

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