The nal PLS model of two components, validated with LOOCV, has an R 2 value of 0.398 and mean relative error of prediction of 0.077. To gain an understanding of the robustness of the dataset and its validity in regression, the dataset of excipient simulations was split 0.8/0.2 training dataset/ testing dataset, and the Q 2 was 0.344, with median root mean square errors of 4.10 nm 2 and 4.37 nm 2 for the training and test sets respectively. These distributions of measure of goodness of t gives condence that there is sucient variation within the dataset for its utility in a quantitative structure-activity relationship application.