Prediction of the Bioconcentration Factor of PCBs in Fish Using the Molecular Connectivity Index and Fragment Constant Models

Models based on molecular connectivity index (MCI) and fragment constant (FC) method were developed for prediction of the bioconcentration factor (BCF) for polychlorobiphenyls (PCBs) in fish. The mean residuals for the MCI and FC models were 0.195 and 0.223 log units, respectively. The two models we...

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Bibliographic Details
Published in:Water environment research 2005-01, Vol.77 (1), p.87-97
Main Authors: Hu, Haiying, Xu, Fuliu, Li, Bengang, Cao, Jun, Dawson, R., Tao, Shu
Format: Article
Language:English
Subjects:
Agnatha. Pisces
Animal, plant and microbial ecology
Animals
Applied ecology
Aquatic ecosystems
Atoms
Bioaccumulation
Bioaccumulation factor
bioconcentration factor
Biological and medical sciences
Chemical hazards
Chlorine
Coefficients
Congeners
Connectivity
Ecotoxicology, biological effects of pollution
Effects of pollution and side effects of pesticides on vertebrates
Environmental Pollutants - pharmacokinetics
Fish
Fishes
Forecasting
fragment constant
Fundamental and applied biological sciences. Psychology
Modeling
Models, Theoretical
molecular connectivity index
Organic chemicals
Pisces
Polychlorinated biphenyls
Polychlorinated Biphenyls - pharmacokinetics
polychlorobipheyl (PCB)
Predictions
quantitative structure property relationship
Quantitative Structure-Activity Relationship
Research Papers
Tissue Distribution
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Summary:Models based on molecular connectivity index (MCI) and fragment constant (FC) method were developed for prediction of the bioconcentration factor (BCF) for polychlorobiphenyls (PCBs) in fish. The mean residuals for the MCI and FC models were 0.195 and 0.223 log units, respectively. The two models were then compared in terms of their mean residuals. In addition to the chlorine atom substitution number, other important structural features exhibiting a significant influence on the BCFs of PCB congeners were discussed and incorporated to the models. These features include the degree of the ortho-substitution, the presence of chlorine pairs in the three- and five- positions, and the crowding of chlorine atoms on the phenyl ring.
ISSN:1061-4303
1554-7531
DOI:10.2175/106143005X41663