Determination of dermal absorption QSAR/QSPRs by brute force regression: multiparameter model development with Molsuite 2000.

Accurate dermal quantitative structure-activity/property relationship (QSAR/QSPR) models are needed to predict percutaneous absorption of environmental contaminants. The Molsuite 2000 chemistry modeling software (ChemSW, Fairfield, CA) was used to model the Flynn component of the Kirchner in vitro human skin permeability coefficient (K(p)) data. This Kirchner- derived Flynn (K/F) database was updated to include recent literature data quality recommendations.