Estimation of n-Octanol/Water Partition Coefficients (log 𝐾_OW) of Polychlorinated Biphenyls by Using Quantum Chemical Descriptors and Partial Least Squares

Table 3

Fitting results for PLS model I and model II.

Model	𝑌	𝑋	ℎ	𝑅^2𝑋	𝑅^2𝑋(cum)	𝑅^2𝑌	𝑅^2𝑌(cum)	Eig	𝑄^2	𝑄^2cum
I	log𝐾OW	𝑋1^a	1	0.519	0.519	0.928	0.928	9.35	0.922	0.922
			2	0.172	0.691	0.065	0.992	3.09	0.841	0.988
II	log𝐾OW	𝑋2^b	1	0.542	0.542	0.928	0.928	9.21	0.921	0.921
			2	0.181	0.723	0.063	0.992	3.08	0.830	0.987

^a𝑋₁ containing all 18 independent variables; ^b𝑋₂: the variable 𝜇 was eliminated from matrix X for the model.