Machine-learning based prediction models for assessing skin irritation and corrosion potential of liquid chemicals using physicochemical properties by XGBoost.

Skin irritation test is an essential part of the safety assessment of chemicals. Recently, computational models to predict the skin irritation draw attention as alternatives to animal testing. We developed prediction models on skin irritation/corrosion of liquid chemicals using machine learning algorithms, with 34 physicochemical descriptors calculated from the structure. The training and test dataset of 545 liquid chemicals with reliable in vivo skin hazard classifications based on UN Globally Harmonized System [category 1 (corrosive, Cat 1), 2 (irritant, Cat 2), 3 (mild irritant, Cat 3), and no category (nonirritant, NC)] were collected from public databases. After the curation of input data through removal and correlation analysis, every model was constructed to predict skin hazard classification for liquid chemicals with 22 physicochemical descriptors. Seven machine learning algorithms [Logistic regression, Naïve Bayes, k-nearest neighbor, Support vector machine, Random Forest, Extreme gradient boosting (XGB), and Neural net] were applied to ternary and binary classification of skin hazard. XGB model demonstrated the highest accuracy (0.73-0.81), sensitivity (0.71-0.92), and positive predictive value (0.65-0.81). The contribution of physicochemical descriptors to the classification was analyzed using Shapley Additive exPlanations plot to provide an insight into the skin irritation of chemicals. Supplementary Information: The online version contains supplementary material available at 10.1007/s43188-022-00168-8.