A quantitative structure-activity relationship for the eye irritation potential of neutral organic chemicals

Quantitative structure-activity relationships (QSARs) have been derived relating eye irritation data of a set of neutral organic chemicals to log(octanol-water partition coefficient), the minor principal inertial axes (R_y and R_z) and dipole moment. Datasets were analysed using principal components analysis; plots of the first 2 principal components of the above parameters showed that the analysis was able to discriminate well between the irritant and non-irritant chemicals in the dataset. The derived QSAR could be useful for the prediction of the eye irritation potential of new or untested chemicals within this category.