The Use of the Molecular Connectivity Index for Estimating Biotransfer Factors
Biotransfer factors (BTFs) represent the ratio of the concentration of a chemical found in animal tissues such as beef or milk to the animal's daily intake of that chemical. Using currently available citations for BTFs in meat and milk, the use of molecular connectivity indices (MCIs) as a quantitative structure−activity relationship (QSAR) for predicting the BTFs for organic chemicals is evaluated. Based on a statistical evaluation of correlation, residual error, and cross validation, this evaluation reveals that the MCI provides both higher reliability and a fast and cost-effective method for predicting the potential biotransfer of a chemical from environmental media into food. When compared to the use of Kow as a predictor of BTFs, the analysis here indicates that MCI can substantially increase the reliability with which BTFs can be estimated.