1997
DOI: 10.1021/js960196u
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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, givi… Show more

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Cited by 48 publications
(24 citation statements)
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“…2). Furthermore, all these three are extensively used in traditional anti-bacterial preparations and in food (Olivero et al 1997;Tipton et al 2003;Reddy et al 2004). …”
Section: Discussionmentioning
confidence: 99%
“…2). Furthermore, all these three are extensively used in traditional anti-bacterial preparations and in food (Olivero et al 1997;Tipton et al 2003;Reddy et al 2004). …”
Section: Discussionmentioning
confidence: 99%
“…Forty-nine different components have been identified by gas chromatography-mass spectrometry (GC-MS). Major components to list are linalool, linalyl acetate, eugenol, methyleugenol and methyl benzonate (9)(10)(11). In Brazil, methyleugenol is used in folk medicine as a stomachic and intestinal antispasmodic; it suggests YYEO makes smooth muscle of gastrointestinal system relax (7).…”
Section: Discussionmentioning
confidence: 99%
“…It can also be used as intestinal antispasmodics (7,8). Recent studies indicate the some components in YY oil have vasodilator properties and relaxing effects on smooth muscle (9)(10)(11).…”
Section: Introductionmentioning
confidence: 99%
“…In order to minimize the information overlap in the descriptors and to reduce the number of descriptors required in regression models, the concept of NRD [20,21] was used. That is, when two descriptors are highly correlated (R > 0.9), the one which present the better correlation with the dependent variable, is used for the actual analysis, leaving out the descriptor showing a lower correlation.…”
Section: Regression Analysis and Model Validationmentioning
confidence: 99%