title: Prediction of the bioconcentration factor of PCBs in fish using the molecular connectivity index and fragment constant models.
abstract: 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.
authors.affiliation: Peking University, Beijing, China.
authors.forename: Haiying
authors.initials: H
authors.lastname: Hu
authors.forename: Fuliu
authors.initials: F
authors.lastname: Xu
authors.forename: Bengang
authors.initials: B
authors.lastname: Li
authors.forename: Jun
authors.initials: J
authors.lastname: Cao
authors.forename: R
authors.initials: R
authors.lastname: Dawson
authors.forename: Shu
authors.initials: S
authors.lastname: Tao
mesh_terms: D000818:Animals; D004785:Environmental Pollutants / Q000493:pharmacokinetics*; D005399:Fishes; D005544:Forecasting; D008962:Models, Theoretical; D011078:Polychlorinated Biphenyls / Q000493:pharmacokinetics*; D021281:Quantitative Structure-Activity Relationship; D014018:Tissue Distribution
chemical_list: D004785:Environmental Pollutants; D011078:Polychlorinated Biphenyls