Computer-assisted prediction of gas chromatographic retention times of polychlorinated biphenyls

Journal Article · Sun May 15 00:00:00 EDT 1988 · Anal. Chem.; (United States)

DOI:https://doi.org/10.1021/ac00161a007· OSTI ID:6926169

Hasan, M N; Jurs, P C

The gas chromatographic retention times of polychlorinated biphenyls (PCBs) were predicted by using descriptors derived directly from the molecular structures. A five-variable regression equation with R/sup 2/ of 0.997 and relative standard deviation of 1.7% was developed. Descriptors that represent degree of chlorination, substitution pattern, and geometry of the molecules were among the variables included in the equation. At least 40 compounds are needed in order to accurately predict the retention times of all 209 PCB congeners.

• Research Organization: Pennsylvania State Univ., University Park (USA)
• OSTI ID: 6926169
• Journal Information: Anal. Chem.; (United States), Journal Name: Anal. Chem.; (United States) Vol. 60:10; ISSN ANCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AROMATICS
CHLORINATED AROMATIC HYDROCARBONS
CHROMATOGRAPHY
COMPUTER CALCULATIONS
DATA
EQUATIONS
EXPERIMENTAL DATA
FUNCTIONS
GAS CHROMATOGRAPHY
HALOGENATED AROMATIC HYDROCARBONS
INFORMATION
MATHEMATICS
NUMERICAL DATA
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PREDICTION EQUATIONS
REGRESSION ANALYSIS
RETENTION FUNCTIONS
SEPARATION PROCESSES
STATISTICS
TIME DEPENDENCE