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Table 3 Results for the electrostatic contour maps of the CoMFA and CoMSIA models

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

Position

Electrostatic fields

2

3

4

5

6

2′

3′

4′

5′

6′

1ULJ

Electropositive

+

  

+

  

+

   

Electronegative

   

  

1WQL

Electropositive

   

+

  

+

+

+

 

Electronegative

 

 

    

2YFJ

Electropositive

 

+

 

+

  

+

 

+

 

Electronegative

    

2YFL

Electropositive

   

+

  

+

 

+

 

Electronegative

 

 

  

2GBX

Electropositive

+

  

+

  

+

   

Electronegative

 

 

2XSH

Electropositive

   

+

  

+

 

+

 

Electronegative

   

    

2E4P

Electropositive

 

+

 

+

  

+

 

+

 

Electronegative

  

   

3GZX

Electropositive

+

     

+

+

+

 

Electronegative

   

  

3GZY

Electropositive

      

+

+

+

 

Electronegative

  

    
  1. “+” represents electropositive groups introduced in this position, “−” represents electronegative groups introduced in this position