Development and evaluation of two-parameter linear free energy models for the prediction of human skin permeability coefficient of neutral organic chemicals.

ABSTRACT: The experimental values of skin permeability coefficients, required for dermal exposure assessment, are not readily available for many chemicals. The existing estimation approaches are either less accurate or require many parameters that are not readily available. Furthermore, current estimation methods are not easy to apply to complex environmental mixtures. We present two models to estimate the skin permeability coefficients of neutral organic chemicals. The first model, referred to here as the 2-parameter partitioning model (PPM), exploits a linear free energy relationship (LFER) of skin permeability coefficient with a linear combination of partition coefficients for octanol-water and air-water systems. The second model is based on the retention time information of nonpolar analytes on

SUBMITTER: Naseem S 

PROVIDER: S-EPMC7980659 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature