Prediction of Flash Point Temperature of Pure Components Using a Quantitative Structure-Property Relationship Model

• Published in: QSAR & combinatorial science Vol. 27; no. 6; pp. 679 - 683
• Main Authors: Gharagheizi, Farhad, Alamdari, Reza Fareghi
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 01.06.2008; WILEY‐VCH Verlag
• Subjects: Flash point temperature / GA-MLR / QSPR
• ISSN: 1611-020X; 1611-0218
• DOI: 10.1002/qsar.200730110

In this work, a general Quantitative Structure–Property Relationship (QSPR) model ($\rm{ R^2 = 0.9669}$, $\rm{ Q_{{\rm{LOO}}}^{\rm{2}} = 0.9663}$, and $\rm{ s = 12.691}$) for the prediction of flash points of 1030 pure compounds is developed. Genetic Algorithm‐based Multivariate Linear Regression (GA‐MLR) technique is used to select four chemical structure‐based molecular descriptors from a pool containing 1664 molecular descriptors.