Semi-correlations as a tool to model for skin sensitization

Abstract

Semi-correlation specifically assesses the correlation between a binary variable and a continuous variable. Semi-correlations were applied to develop binary models for various endpoints. We applied the semi-correlation to develop models of two kinds of skin sensitization one related to animals (local lymph node assay LLNA) and one to human beings (direct peptide reactivity assay DPRA and/or human cell line activation test h-CLAT). The models refer to binary classification for a two-level strategy: the first level (analysis of all compounds) is used in the format "sensitizer or non-sensitizer", and the second level (only sensitizers) is a further classification in the format "strong or weak sensitizer". The ranges of statistical characteristics of the models depend on the endpoint, LLNA or DPRA/h-CLAT: for the first level, sensitivity: 0.69-0.88, specificity: 0.75-0.89, accuracy: 0.77-0.87, Matthew's correlation coefficient (MCC): 0.54-0.57 and for the second level, sensitivity: 0.70-1.0, specificity: 0.78-0.83, accuracy: 0.77-0.87, MCC: 0.54-0.76. Thus, the described approach can be applied to building up models of the skin sensitization potency.

Keywords: CORAL software; Direct peptide reactivity assay (DPRA); Human cell line activation test (h-CLAT); Local lymph node assay (LLNA); QSAR; Skin sensitization.