Fig. 1

Several molecules sampled from the custom ECHA cosmetics subset for both allowed and prohibited classes and their isomeric SMILES, ball-and-stick, electron density and electronegativity map formats. The electronegativity values have been overlaid on the molecular structure and then divided into three classes based on their percentile threshold values. The blue region shows regions of high electronegativity and hence these voxels are marked as value 2. Red shows regions of low electronegativity and these voxels are marked as 1. All other voxels are marked as 0 and shown as green