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Chen, J.* ; Xue, X. ; Schramm, K.-W. ; Quan, X.* ; Yang, F.* ; Kettrup, A.

Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls.

Chemosphere 48, 535-544 (2002)

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Open Access Gold as soon as Publ. Version/Full Text is submitted to ZB.

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Based on nine quantum chemical descriptors computed by PM3 Hamiltonian, using partial least squares analysis, a significant quantitative structure–property relationship for the logarithm of octanol–air partition coefficients (logK_OA) of polychlorinated biphenyls (PCBs) was obtained. The cross-validated Q²_cum value of the model is 0.962, indicating a good predictive ability. The intermolecular dispersive interactions and thus the size of the PCB molecules play a key role in governing logK_OA. The greater the size of PCB molecules, the greater the logK_OA values. Increasing E_LUMO (the energy of the lowest unoccupied molecular orbital) values of the PCBs leads to decreasing logK_OA values, indicating possible interactions between PCB and octanol molecules. Increasing Q_Cl⁺ (the most positive net atomic charges on a chlorine atom) and Q_C⁻ (the largest negative net atomic charge on a carbon atom) values of PCBs results in decreasing logK_OA values, implying possible intermolecular electrostatic interactions between octanol and PCB molecules.

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