Prediction of flash point temperature of pure components using a Quantitative Structure-Property Relationship model

In this work, a general Quantitative Structure-Property Relationship (QSPR) model R2 = 0.9669, Q2LOO = 0.9663, and 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. © 2008 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.