QSPR Studies on the Octane Number of Toluene Primary Reference Fuel Based on the Electrotopological State Index

ACS Omega
Long JiaoOmar Abdulaziz Ahmed Alyemeni

Abstract

The quantitative structure-property relationship (QSPR) models for predicting the octane number (ON) of toluene primary reference fuel (TPRF; blends of n-heptane, isooctane, and toluene) was investigated. The electrotopological state (E-state) index of TPRF components was computed and weight-summed to generate the quantitative descriptor of TPRF samples. The partial least squares (PLS) technique was used to build up the regression model between the ON and weight-summed E-state index of the investigated samples. The QSPR models for the research octane number (RON) and motor octane number (MON) of TPRF were built. The prediction performance of the obtained PLS models was assessed by the external test set validation and leave-one-out cross-validation. The validation results demonstrate that the proposed PLS models are feasible for predicting the ON, both RON and MON, of TPRF. In addition, several other QSPR models for the ON of TPRF were developed by employing the stepwise regression and Scheffé polynomials methods, and the prediction performance of these models were compared with that of the PLS models. The comparison result shows that the proposed PLS models are slightly better than multiple linear regression models and Scheffé ...Continue Reading

References

Jun 13, 2000·Journal of Chemical Information and Computer Sciences·L H Hall, L B Kier
Dec 25, 2009·European Journal of Medicinal Chemistry·Eslam PourbasheerParviz Norouzi
Jul 11, 2014·Analytical Chemistry·Franco Allegrini, Alejandro C Olivieri
Jan 16, 2015·Journal of Agricultural and Food Chemistry·José Luis Aleixandre-TudoWessel J Du Toit
May 8, 2019·Chemosphere·Kabiruddin KhanEmilio Benfenati
May 18, 2019·Journal of Molecular Graphics & Modelling·Gabriel Corrêa VeríssimoVinicius Gonçalves Maltarollo

❮ Previous
Next ❯

Methods Mentioned

BETA
PCR

Software Mentioned

CV
PLS
Matlab
LOO

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.