UNIVERSAL PREDICTIVE MODELS ON OCTANOL–AIR PARTITION COEFFICIENTS AT DIFFERENT TEMPERATURES FOR PERSISTENT ORGANIC POLLUTANTS

2004 ◽  
Vol 23 (10) ◽  
pp. 2309 ◽  
Author(s):  
Jingwen Chen ◽  
Tom Harner ◽  
Guanghui Ding ◽  
Xie Quan ◽  
Karl-Werner Schramm ◽  
...  
2012 ◽  
Vol 518-523 ◽  
pp. 2677-2681
Author(s):  
Hui Ying Xu ◽  
Jian Wei Zou ◽  
Wei Wang

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 KSC) 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 (AS) and the energy of the highest occupied molecular orbital (EHOMO) 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 (RCV) 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 (KSC) of persistent organic pollutants.


2018 ◽  
Vol 2 (1) ◽  
pp. 1-7 ◽  
Author(s):  
Tee L. Guidotti

On 16 October 1996, a malfunction at the Swan Hills Special Waste Treatment Center (SHSWTC) in Alberta, Canada, released an undetermined quantity of persistent organic pollutants (POPs) into the atmosphere, including polychlorinated biphenyls, dioxins, and furans. The circumstances of exposure are detailed in Part 1, Background and Policy Issues. An ecologically based, staged health risk assessment was conducted in two parts with two levels of government as sponsors. The first, called the Swan Hills Study, is described in Part 2. A subsequent evaluation, described here in Part 3, was undertaken by Health Canada and focused exclusively on Aboriginal residents in three communities living near the lake, downwind, and downstream of the SHSWTC of the area. It was designed to isolate effects on members living a more traditional Aboriginal lifestyle. Aboriginal communities place great cultural emphasis on access to traditional lands and derive both cultural and health benefits from “country foods” such as venison (deer meat) and local fish. The suspicion of contamination of traditional lands and the food supply made risk management exceptionally difficult in this situation. The conclusion of both the Swan Hills and Lesser Slave Lake studies was that although POPs had entered the ecosystem, no effect could be demonstrated on human exposure or health outcome attributable to the incident. However, the value of this case study is in the detail of the process, not the ultimate dimensions of risk. The findings of the Lesser Slave Lake Study have not been published previously and are incomplete.


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