[Estimation of gas chromatographic retention index for polycyclic aromatic hydrocarbons using VMDE].
A novel molecular distance-edge vector with 6 parameters was calculated for 100 polycyclic aromatic hydrocarbons (PAHs) based on the molecular interaction theory. It was found that there was a good linear relationship between the molecular distance-edge vector (VMDE) and the gas chromatographic retention index for the 100 PAHs, and the molecular modelling equation for the quantitative structure-retention relationship (QSRR) can be expressed as follows: IR = a + b VMDE, n = 100, r = 0.988, where a and b represent regression coefficients. The regression results showed that the molecular distance-edge vector is in good agreement with the results of molecular polarizability index to the gas chromatographic retention index for the polycyclic aromatic hydrocarbons.
Zhou
L P
LP
Laboratory for Green Chemistry and Technology, Laboratory of Molecular Science and Engineering, College of Environment and Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China.
Xia
Z N
ZN
Li
B Y
BY
Liu
S S
SS
Li
H
H
He
M
M
Li
Z L
ZL
D000393:Air Pollutants / Q000032:analysis*; D000873:Anthracenes / Q000032:analysis; D002849:Chromatography, Gas; D008958:Models, Molecular; D015394:Molecular Structure; D009281:Naphthalenes / Q000032:analysis*; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D012044:Regression Analysis; D013329:Structure-Activity Relationship
D000393:Air Pollutants; D000873:Anthracenes; D009281:Naphthalenes; D011084:Polycyclic Aromatic Hydrocarbons; C034020:anthracene