A quantitative structure–activity relationship (QSAR) study was conducted to address an important problem encountered in the prediction of the Bioconcentration Factors (BCF) of highly hydrophobic chemicals. The results suggested that a non-linear relationship between BCF and the hydrophobic parameter, along with inclusion of additional molecular size, weight and/or volume parameters, should be considered while developing a QSAR model for more reliable prediction of the BCF of highly hydrophobic chemicals.1Source: Garg, Rajni, and Carr J. Smith. “Predicting the bioconcentration factor of highly hydrophobic organic chemicals.” Food and Chemical Toxicology 69 (2014): 252-259.
Key Takeaways:
- Bioconcentration refers to the process of uptake and buildup of chemicals in living organisms.
- Quantitative structure–activity relationship (QSAR) models are used for estimating BCF values to help in risk assessment of a chemical.
- The findings from this evaluation suggest that the current model may overestimate bioconcentration for some chemicals. The evaluation noted that a non-linear relationship between BCF and the hydrophobic parameter, along with inclusion of additional molecular size, weight and/or volume parameters, should be considered while developing a QSAR model for more reliable prediction of the BCF of highly hydrophobic chemicals.
