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Table 1 Pearson correlation analysis between the binding free energies and the properties of the PCBs

From: Relationship between the binding free energy and PCBs’ migration, persistence, toxicity and bioaccumulation using a combination of the molecular docking method and 3D-QSAR

  BphA 1ULJ 1WQL 2YFJ 2YFL 2GBX 2XSH 2E4P 3GZX 3GZY
Molecular weight r 0.982** 0.989** 0.945** 0.983** 0.974** 0.975** 0.946** 0.992** 0.950**
Sig. 0 0 0 0 0 0 0 0 0
N 10 10 10 10 10 10 10 10 10
K OA r 0.882** 0.744** 0.712** 0.756** 0.864** 0.734** 0.421** 0.744** 0.514**
Sig. 0 0 0 0 0 0 0 0 0
N 209 209 209 209 209 209 209 209 209
BCF r 0.774** 0.682** 0.640** 0.707** 0.743** 0.660** 0.593** 0.592** 0.459**
Sig. 0 0 0 0 0 0 0 0 0
N 209 209 209 209 209 209 209 209 209
t 1/2 r 0.591** 0.609** 0.565** 0.563** 0.549** 0.527** 0.540** 0.572** 0.404**
Sig. 0 0 0 0 0 0 0 0 0
N 209 209 209 209 209 209 209 209 209
IC50 r − 0.117 0.090 − 0.080 − 0.113 − 0.163 0.226 0.303 0.060 0.062
Sig. 0.593 0.684 0.717 0.606 0.458 0.300 0.160 0.786 0.780
N 23 23 23 23 23 23 23 23 23
  1. “r” represents “Pearson correlation coefficient, the bigger the r, the stronger the correlation”; “sig.” means “significant, if sig < 0.05, indicating the significant correlation”; “N” represents “sample size”;“**” means “the coefficient statistically significant was at P = 0.01” (n = 209)