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. Author manuscript; available in PMC: 2024 Feb 1.
Published in final edited form as: Carbon N Y. 2022 Dec 26;204:484–494. doi: 10.1016/j.carbon.2022.12.065

Table 3.

The optimal number of components, the coefficient of determination (R2) and root mean square error (RMSE) of PLSR models for four toxicity endpoints.

Toxicity endpoint The optimal number of components R2 RMSE for the training set RMSE for the test set
LDH release (%) 3 0.822 1.371 0.916
Cell viability (%) 3 0.612 5.882 7.361
Oxidative stress (fold change) 2 0.760 0.250 0.164
Apoptosis (fold change) 2 0.861 0.447 0.591