BMC Chemistry

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

“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)

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ISSN: 2661-801X

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