Classification of polychlorinated biphenyl residues: isomers vs. homologue concentrations in modeling aroclors and polychlorinated biphenyl residues

Journal Article · Wed Jul 15 00:00:00 EDT 1987 · Anal. Chem.; (United States)

DOI:https://doi.org/10.1021/ac00141a026· OSTI ID:6296378

Stalling, D L; Schwartz, T R; Dunn, III, W J; Wold, S

SIMCA (soft independent modeling by class analogy), a principal components chemometric modeling program, was used to examine complex mixtures of polychlorinated biphenyl residues (PCBs) in fish and turtles. Individual PCB isomers were measured by electron capture capillary gas chromatography. The authors calculated PCB (Cl/sub 1-10/) congener concentrations by summing 105 isomer concentrations into homologue subgroups. Information theory was used to estimate the maximum information content of the two data sets. The authors compared the results from principal components modeling of samples and Aroclors by using both isomer and Cl/sub 1-10/ homologue concentrations. Modeling of normalized data from Aroclors or their mixtures gave similar sample score plots for both data sets. However, modeling environmental sample congener concentrations gave erroneous classification results when compared to results from modeling isomer data. Although the Cl/sub 1-10/ sums accurately reflect the concentration of PCBs in the sample, calculations to determine PCB profiles as Aroclor mixtures should be made by using individual PCB isomers.

• Research Organization: Fish and Wildlife Service, Columbia, MO
• OSTI ID: 6296378
• Journal Information: Anal. Chem.; (United States), Journal Name: Anal. Chem.; (United States) Vol. 59:14; ISSN ANCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400102* -- Chemical & Spectral Procedures
560300 -- Chemicals Metabolism & Toxicology
63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTANT EFFECTS ON LIVING ORGS. AND BIOL. MAT.
ANIMALS
AQUATIC ORGANISMS
AROMATICS
BLOOD VESSELS
BODY
CAPILLARIES
CARDIOVASCULAR SYSTEM
CHEMICAL ANALYSIS
CHLORINATED AROMATIC HYDROCARBONS
CHROMATOGRAPHY
DATA
ELECTRON-CAPTURE DETECTORS
EXPERIMENTAL DATA
FISHES
GAS CHROMATOGRAPHY
HALOGENATED AROMATIC HYDROCARBONS
INFORMATION
ISOMERS
MATHEMATICAL MODELS
MEASURING INSTRUMENTS
NUMERICAL DATA
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
ORGANS
QUALITATIVE CHEMICAL ANALYSIS
RADIOMETRIC GAGES
REPTILES
SEPARATION PROCESSES
TURTLES
VERTEBRATES