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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