A QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP FOR THE EYE IRRITATIONPOTENTIAL OF NEUTRAL ORGANIC-CHEMICALS

Quantitative structure-activity relationships (QSARs) have been derive d relating eye irritation data of a set of neutral organic chemicals t o log(octanol-water partition coefficient), the minor principal inerti al axes (R(y) and R(z)) and dipole moment. Datasets were analysed usin g principal components analysis; plots of the first 2 principal compon ents of the above parameters showed that the analysis was able to disc riminate well between the irritant and non-irritant chemicals in the d ataset. The derived QSAR could be useful for the prediction of the eye irritation potential of new or untested chemicals within this categor y.