Prediction of gas chromatographic retention characteristic of polychlorinated biphenyls
Two models have been developed that describe the relationship between the molecular structure of polychlorinated biphenyls (PCBs) and their gas chromatographic linear temperature programmed retention characteristics on a 50-m fused silica capillary column (0.2 mm i.d.) coated with SE-54 stationary phase. Model variables account for the number and position of chlorine atoms present, the relationships between chlorine atoms on each aromatic ring, the chlorine atom interactions between the two rings, and skeletal structure of each PCB isomer. Prediction of the relative retention times (RRT) for PCBs for this stationary phase was made based on linear models between RRT and molecular descriptors. Regression equations were derived for both models having a multiple correlation coefficient greater than 0.9985. The model based on molecular connectivity descriptors was used to predict the retention index of 108 PCBs on a DB-5 stationary phase.
- Research Organization:
- Tufts Univ., Medford, MA (USA)
- OSTI ID:
- 6977893
- Journal Information:
- Anal. Chem.; (United States), Journal Name: Anal. Chem.; (United States) Vol. 60:10; ISSN ANCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
AROMATICS
CHLORINATED AROMATIC HYDROCARBONS
CHROMATOGRAPHY
DATA
EQUATIONS
EXPERIMENTAL DATA
FUNCTIONS
GAS CHROMATOGRAPHY
HALOGENATED AROMATIC HYDROCARBONS
INFORMATION
ISOMERS
MATHEMATICAL MODELS
MATHEMATICS
MOLECULAR STRUCTURE
NUMERICAL DATA
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PREDICTION EQUATIONS
REGRESSION ANALYSIS
RETENTION FUNCTIONS
SEPARATION PROCESSES
STATISTICS