CoMFA Model of Bioconcentration Factors of Polybrominaed Diphenyl Ethers
FENG Changjun
Abstract：The three-dimensional quantitative structure-activity relationship(3D-QSAR)of bioconcentration factors(lgBCF)of 19 polybrominated diphenyl ethers(PBDEs)in Freshwater creature eisenia foetida was studied in this paper.The established 3D-QSAR model from the comparative molecular force field analysis(CoMFA)in training set showed not only the significant statistical quality,but also the satisfactory predictive ability,with high correlation coefficient values(R2 =0.80)and cross-validation coefficient values(Q2 =0.32).In this model,the contributions of the steric and electrostatic fields were 45.1％and 54.9％,respectively.Based on the CoMFA contour maps,the lgBCF of polybrominated diphenyl ethers in Freshwater creature eisenia foetida mainly depends on the position of bromine atoms on the benzene ring,followed by a positive correlation with the number of bromine atoms.
Keywords：polybrominaed diphenyl etherFreshwater creature eisenia foetidabioconcentration factors(lgBCF)comparative molecular force field analysisthree-dimensional quantitative structure-activity relationship
Publication Date：2023-12-30
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：5( 1-4,39 )