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Acta Physico-Chimica Sinica  2008, Vol. 24 Issue (06): 1053-1057    DOI: 10.3866/PKU.WHXB20080624
A Mathematical Model between Bioconcentration Factors and Topological Indices of Organic Pollutants
FENG Chang-Jun; MU Lai-Long; YNAG Wei-Hua; CAI Ke-Ying
School of Chemistry and Chemical Engineering, Xuzhou Institute of Technology, Xuzhou 221008, Jiangsu Province, P. R. China; School of Chemistry and Chemical Engineering, Xuzhou Normal University, Xuzhou 221116, Jiangsu Province, P. R. China
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Abstract  The six-parameter QSFR (quantitative structure-bioconcentration factor relationship) model of the bioconcentration factor (FBC) was constructed based on valence connectivity index (xi), electrotopological state index (ej), andmolecular electronegativitydistance vector (mk), for 239organic pollutants. The traditional correlation coefficient (R2) and the cross-validation correlation coefficient (Q2) were 0.821 and 0.809, respectively. The result demonstrated that the model was highly reliable and had good predictive ability from the point of view of statistics. From the six parameters of the model, it was known that the dominant influencing factors of bioconcentration factor were the molecular structure fragments: —C—, >C—, —O—, —X, —NH2, and the space factors: the flexibility and the puckered degree of organic pollutant molecules. It may be considered that the induced fit mechanism plays a definite action in the process of biological enrichment. The orthogonal transformation of independent variable did not influence the correlativity of model and could reduce the autocorrelation of independent variable.

Key wordsOrganic pollutant      Bioconcentration factor      Valence connectivity index      Electrotopological state index      Molecular electronegativity distance vector      Induced fit mechanism      Quantitative structure-property/activity relationship (QSAR)     
Received: 05 December 2007      Published: 08 April 2008
MSC2000:  O641  
Corresponding Authors: FENG Chang-Jun     E-mail:
Cite this article:

FENG Chang-Jun; MU Lai-Long; YNAG Wei-Hua; CAI Ke-Ying. A Mathematical Model between Bioconcentration Factors and Topological Indices of Organic Pollutants. Acta Physico-Chimica Sinica, 2008, 24(06): 1053-1057.

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