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

Table 4

The unscaled coefficients and VIPs of the optimal model I.

Variables	Unscaled coefficients	VIPs
TE	−1.645 × 10^−4	1.412
Re	0.747 × 10^−4	1.404
𝐸HOMO	−10.390	1.274
𝐸LUMO	−20.295	1.220
𝑄C6	3.418	1.082
𝑄C12	3.366	1.074
𝑄C8	1.924	1.009
𝑄C11	5.212	0.992
𝑄C1	−1.999	0.947
𝑄C9	7.412	0.940
𝑄C7	−1.975	0.926
𝑄C2	1.087	0.922
𝑄C10	4.711	0.834
DA	5.726 × 10^−4	0.794
𝑄C3	6.512	0.756
𝑄C5	3.434	0.716
𝑄C4	3.535	0.690
𝜇	−0.047	0.473
Constant	6.995	/