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 (Ry and Rz) 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.
D000826:Animal Testing Alternatives; D000818:Animals; D016208:Databases, Factual; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D005069:Evaluation Studies as Topic; D005123:Eye / Q000187:drug effects*; D005131:Eye Injuries / Q000139:chemically induced; D007509:Irritants / Q000737:chemistry* / Q000633:toxicity*; D011817:Rabbits; D013329:Structure-Activity Relationship
D007509:Irritants