Identification\nof Suitable Vacuum Gas Oils as Plasticizers\nUsing HT-GC × GC-HRMS

Vacuum\ngas oils (VGOs) have long been heralded as effective\nplasticizers\ndue to their high boiling-points and lubricating properties. One of\nthese VGOs, HyVac Oil 93050, is a paraffinic plasticizer that is currently\nutilized in polymer–plasticizer explosive formulations, while\nthis oil effectively increases the elasticity and decreases the sensitivity\nfor current formulations. We seek to identify alternative VGOs with\nsimilar density, viscosity, molecular composition, and impurities\nfor future formulations. In this study, 18 VGOs, including HyVac Oil\n93050, were initially evaluated for their density and viscosity. The\noils were then ranked based on physical characteristics and analyzed\nfor molecular composition using high-temperature comprehensive two-dimensional\ngas chromatography with high-resolution time-of-flight mass spectrometry\n(HT-GC × GC-HRMS). The HT-GC × GC-HRMS chromatograms of\nthe top 10 most similar VGOs to HyVac Oil 93050, according to density,\nwere compared utilizing the Pearson correlation coefficient. Three\nof the oils with densities similar to those of HyVac Oil 93050 had\na Pearson correlation within the lot-to-lot variation of HyVac Oil\n93050. For the top 3 candidates, Pearson correlation was then utilized\nas a feature selection technique to discover significant chemical\ndifferences. Positive chemical ionization (PCI) and negative chemical\nionization (NCI) HT-GC × GC-HRMS chromatograms were also evaluated\nand aided in the discovery and identification of several key compounds\nincluding additives that acted as stabilizers for the VGOs. After\nthis further chemical analysis, two of the original 17 potential VGOs\nwere determined to be physically and chemically similar to HyVac Oil\n93050.