Predicting Flash Point of Organosilicon Compounds Using Quantitative Structure Activity Relationship Approach

Table 2

Definitions of molecular descriptors in the quantitative structure activity relationship established for prediction of flash point for organosilicon compounds.

Type of descriptor	Name of descriptors	Definition
Constitutional	NF	Number of fluorine atoms
Topological		Randic index (order 1)
Electrostatic		Max partial charge (Zefirov) for all atom types
Electrostatic	DPSA2	DPSA2 Difference in CPSAs (PPSA2-PNSA2) (Zefirov PC)
Geometrical		Relative principal moment of inertia
Electrostatic		Difference (Pos-Neg) in charged part of charged surface area (MOPAC PC)