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

Figure 1

Numbering of selected atoms in the molecular structure. 𝑋 and 𝑌 are integers between 0 and 5, inclusive. The positions 7, 8, 9, 10, 11, and 12 are corresponding to 1^′, 2^′, 3^′, 4^′, 5^′, and 6^′, respectively.