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https://doi.org/10.5562/cca2284

QSPR Modeling of Odor Threshold of Aliphatic Alcohols Using Extended Topochemical Atom (ETA) Indices

Pallabi Pal ; Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India
Indrani Mitra ; Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India
Kunal Roy   ORCID icon orcid.org/0000-0003-4486-8074 ; Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India

Puni tekst: engleski, pdf (2 MB) str. 29-37 preuzimanja: 905* citiraj
APA 6th Edition
Pal, P., Mitra, I. i Roy, K. (2014). QSPR Modeling of Odor Threshold of Aliphatic Alcohols Using Extended Topochemical Atom (ETA) Indices. Croatica Chemica Acta, 87 (1), 29-37. https://doi.org/10.5562/cca2284
MLA 8th Edition
Pal, Pallabi, et al. "QSPR Modeling of Odor Threshold of Aliphatic Alcohols Using Extended Topochemical Atom (ETA) Indices." Croatica Chemica Acta, vol. 87, br. 1, 2014, str. 29-37. https://doi.org/10.5562/cca2284. Citirano 19.06.2021.
Chicago 17th Edition
Pal, Pallabi, Indrani Mitra i Kunal Roy. "QSPR Modeling of Odor Threshold of Aliphatic Alcohols Using Extended Topochemical Atom (ETA) Indices." Croatica Chemica Acta 87, br. 1 (2014): 29-37. https://doi.org/10.5562/cca2284
Harvard
Pal, P., Mitra, I., i Roy, K. (2014). 'QSPR Modeling of Odor Threshold of Aliphatic Alcohols Using Extended Topochemical Atom (ETA) Indices', Croatica Chemica Acta, 87(1), str. 29-37. https://doi.org/10.5562/cca2284
Vancouver
Pal P, Mitra I, Roy K. QSPR Modeling of Odor Threshold of Aliphatic Alcohols Using Extended Topochemical Atom (ETA) Indices. Croatica Chemica Acta [Internet]. 2014 [pristupljeno 19.06.2021.];87(1):29-37. https://doi.org/10.5562/cca2284
IEEE
P. Pal, I. Mitra i K. Roy, "QSPR Modeling of Odor Threshold of Aliphatic Alcohols Using Extended Topochemical Atom (ETA) Indices", Croatica Chemica Acta, vol.87, br. 1, str. 29-37, 2014. [Online]. https://doi.org/10.5562/cca2284

Sažetak
The present work establishes a quantitative structure-property relationship (QSPR) between top¬ochemical features and odor threshold (OT) of aliphatic alcohols. A data set of 53 aliphatic alcohols was chosen for the analysis employing different chemometric techniques, among which, genetic function ap¬proximation with spline option (GFA-spline) showed the most acceptable results in terms of internal and external validation metric values. The extended topochemical atom (ETA) indices, developed by the pre¬sent authors’ group, were considered as descriptors for model development. Additionally, selected non-ETA descriptors were also tried for model development. It was observed that the models with ETA indi¬ces significantly surpass the predictive ability of the models developed using other descriptors. The final model suggests that molecular branching and electronic parameters significantly influence the odor poten-cy of the molecules. Additionally, increased lipophilicity and reduced electronegativity increase the odor-ant property. The model thus developed may effectively be used for prediction of odor threshold of any untested aliphatic alcohols. (doi: 10.5562/cca2284)

Ključne riječi
QSPR; ETA; topochemical; odorant; odor threshold

Hrčak ID: 122277

URI
https://hrcak.srce.hr/122277

Posjeta: 1.248 *