Research Article

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

Table 1

n-Octanol/water partition coefficients of the PCBs studied.

No.aCompoundsCAS no.Observed Predicted
Reference [10]Model IModel II

1 Biphenyl92-52-44.104.143.963.87
22-Chlorobiphenyl2051-60-7 4.564.644.564.56
33-Chlorobiphenyl2051-61-8 4.724.634.774.77
42,2′-Dichlorobiphenyl13029-08-85.025.205.035.05
52,4-Dichlorobiphenyl33284-50-35.155.165.055.06
62,2′,5-Trichlorobiphenyl37680-65-25.645.735.575.59
72,4,4′-Trichlorobiphenyl7012-37-55.745.735.825.80
82,4,5-Trichlorobiphenyl15862-07-45.775.765.575.60
92,3′,4,5-Tetrachlorobiphenyl73557-53-86.396.306.586.58
103,3′,4,4′-Tetrachlorobiphenyl32598-13-36.526.396.686.71
112,2′,3,4,5′-Pentachlorobiphenyl 38380-02-86.856.846.856.91
122,2′,4,5,5′-Pentachlorobiphenyl 37680-73-26.856.806.856.86
132,3,4,5,6-Pentachlorobiphenyl 18259-05-7 6.856.866.856.88
142,2′,3,3′,4,4′-Hexachlorobiphenyl 38380-07-37.447.437.457.53
152,2′,4,4′,5,5′-Hexachlorobiphenyl 35065-27-17.447.377.487.43
162,2′,4,4′,6,6′-Hexachlorobiphenyl 33979-03-27.127.397.417.37
172,2′,3,3′,4,4′,5,5′-Octachlorobiphenyl 35694-08-78.688.608.608.59
182,2′,3,3′,5,5′,6,6′-Octachlorobiphenyl 2136-99-4 8.428.508.588.54
192,2′,3,3′,4,4′,5,5′,6-Nonachlorobiphenyl40186-72-9 9.149.088.908.90
202,2′,3,3′,4,4′,5,5′,6,6′-Decachlorobiphenyl 2051-24-3 9.609.729.349.30
214-Chlorobiphenyl2051-62-9 4.694.694.504.51
222,5-Dichlorobiphenyl34883-39-15.185.165.155.11
234,4′-Dichlorobiphenyl2050-68-2 5.285.295.345.25
243,4,4′-Trichlorobiphenyl38444-90-55.905.775.985.97
252,2′,5,5′-Tetrachlorobiphenyl35693-99-3 6.266.296.396.35
262,3′,4′,5-Tetrachlorobiphenyl32598-11-1 6.396.316.536.57
272,2′,3,4′,5,5′,6-Heptachlorobiphenyl52663-68-07.937.958.048.05

Compounds no. 1–20 constitute the training set and compounds no. 21–27 constitute the test set; bfrom [10].