Nashrieh Shimi va Mohandesi Shimi Iran

Nashrieh Shimi va Mohandesi Shimi Iran

Development of Quantitative Structure-Property Relationship Models to Predict the upper Flammability Limit of Organic Compounds

Document Type : Research Article

Authors
Elham Alkasir
Fatemeh Abbasitabar
Department of Chemistry, Marvdasht Branch. Islamic Azad University, Marvdasht, I.R. IRAN
Abstract
In this study, the Quantitative Structure-Property Relationship (QSPR) was proposed to predict the Upper Flammability Level (UFL) of 588 organic compounds including hydrocarbon compounds, halogenated compounds, alcohols, ethers, esters, aldehydes, ketones, acids, amines, amides, nitriles, and nitro compounds. A variety of molecular descriptors were calculated for each molecule. The Memorized-Ant Colony Algorithm (M-ACO) combined with multivariate linear regression (MLR) was used to select the best subset of descriptors that have a significant contribution to the UFL property. Different variable transformations were performed on both dependent and independent variables to obtain better multiple linear regression models. The best model was a four-variable model obtained by using the calculated descriptors as independent variables and the logarithm of UFL values as the dependent variable. This model has a very wide applicability range of UFL from 2/7 to 100 vol %. The training and test errors of the model were found to be 0/1 log UFL unit (R2 = 0.80) and 0.12 log UFL unit (R2 = 0.75), respectively. Therefore, the model has good accuracy and can be used to predict the UFL of a wide range of organic compounds.
Keywords
Upper Flammability Limit
Ant Colony Algorithm
Variable Transformation
Quantitative Structure-Property Relationships
Multivariate Linear Regression

Subjects

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