Our models have been developed in accordance with principles of validation adopted by OECD within the European Commission (EC) funded project CAESAR Computer Assisted Evaluationn of industrial chemical Substances According to Regulation) [30].
For this reason, and to allow for a broader applicability of this work, experimental details and discussion regarding the characterization, process optimization and validation adopted for the development of the dispersion method will be detailed and discussed in a separate and forthcoming publication.
The CCP shall inform the competent authority of the results of the tests performed and shall obtain its validation before adopting any change to the models and parameters.
In 2004, following five OECD principles for model validation were adopted to validate a QSAR model for its regulatory consideration: a) a defined endpoint; b) an unambiguous algorithm; c) a defined domain of applicability d) appropriate measures for goodness-of-fit, robustness and predictivity and e) mechanistic interpretation, if possible [3].
The validation procedures adopted, which used techniques from both Classical Test Theory and Item Response Theory, showed that the BISOC has a unidimensional structure.
Both within-network and between-network approaches to construct validation were adopted.
A 10-fold cross validation is adopted in our classification procedure to evaluate the performance of the proposed nearest shrunken centroid method.
In the validation, we adopted a slightly low T value of 40% because of a small in GEO cohort (n=17) and heterogeneous samples in TNBC [ 3].
The 'fit-for-purpose' approach to biomarker method validation was adopted, including a faster track element used to explore assay capabilities, with consideration to issues of stability, impact of platelets, sample handling and method change (Lee et al, 2005, 2006).
To explore the impact of the distance factor on the segmented auto covariance method, 10-fold cross validation is adopted as it was widely used in similar studies [ 26, 45].
