Prediction of Soot-Water Partition Coefficients for Persistent Organic Pollutants

Abstract:

In the present study, geometrical optimization and electrostatic potential calculations have been performed at the HF/6-31G* level of theory for 25 investigated persistent organic pollutants (POPs), including ten polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs), nine polychlorinated biphenyls (PCBs), four polycyclic aromatic hydrocarbons (PAHs) and two polybrominated diphenyl ethers (PBDEs). A number of statistically-based parameters have been obtained. Linear relationships between soot–water partition coefficients (log K_SC) of POPs and the structural descriptors have been established by multiple linear regression method. The result shows that the quantities derived from electrostatic potential, together with molecular surface area (A_S) and the energy of the highest occupied molecular orbital (E_HOMO) can be well used to express the quantitative relationships between structure and soot–water partition coefficients of POPs. Predictive capability of the model has been demonstrated by leave-one-out cross-validation with the cross-validated correlation coefficient (R_CV) of 0.9797. Furthermore, the predictive power of this model was further examined for the external test set. The QSPR model established may provide a new powerful method for predicting soot–water partition coefficients (K_SC) of persistent organic pollutants.

• Periodical: Advanced Materials Research (Volumes 518-523)
• Pages: 2677-2681
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.518-523.2677
• Online since: May 2012
• Authors: Hui Ying Xu, Jian Wei Zou, Wei Wang
• Keywords: Molecular Electrostatic Potential, Persistent Organic Pollutants, Quantitative Structure-Property/Activity Relationship (QSPR/QSAR), Soot-Water Partition Coefficients

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