Prediction of Flash Point Temperature of Pure Components Using a Quantitative Structure–Property Relationship Model
Farhad Gharagheizi, Reza Fareghi Alamdari · QSAR & Combinatorial Science · 2007
Abstract 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.