Individual PCB congeners exhibit different physicochemical properties and biological activities that result in different environmental distributions and toxicity profiles. PCBs are categorized as persistent organic pollutants (POPs). Some PCBs are included in the increasing list of environmental pollutants that are able to mimic estrogen action and are termed вЂњenvironmental estrogensвЂќ. Some interfere with mammalian and avian reproduction, and others disturb humanвЂ™s germ cell development or are promoters of cancer. It is well known that these chemicals are toxic and lipophilic and tend to be bioaccumulated. Дespite the fact that the production and the use of PCBs have long been banned, they are still considered environmental contaminants as they are among the most widespread and persistent man-made products in the ecosystem. Generally, a sum of 209 theoretical PCBs exist, and approximately 150 PCBs are found in the environment. Due to careless disposal practices and chemical stability, PCBs are some of the most prevalent pollutants in the total environment. Polychlorinated biphenyls (PCBs) are highly stable industrial chemical products that have been used as industrial fluids, flame retardants, diluents, hydraulic fluids, and dielectric fluids. The PLS analysis showed that PCBs with larger electronic spatial extent and lower molecular total energy values tend to be more hydrophobic and lipophilic. The log values of 7 PCBs in the test set predicted by the model are very close to those observed, indicating that this model has high fitting precision and good predictability.

All the predicted values are within the range of log unit from the observed values.

A PLS model with reasonably good coefficient ( ) and cross-validation test ( ) values was obtained. Quantitative structure-activity relationship (QSAR) model for log of polychlorinated biphenyls (PCBs) was analyzed by using the density functional theory at B3LYP/6-31G(d) level and the partial least squares (PLS) method with an optimizing procedure. The n-octanol/water partition coefficient (log ) is a useful parameter for the assessment of the environmental fate and impact of xenobiotic trace contaminants.

Partition coefficient calculation tool