The system of self-consistent models for the uptake of nanoparticles in PaCa2 cancer cells. Issue 7 (9th August 2021)

• Record Type: Journal Article
• Authors: Toropov, Andrey A.; Toropova, Alla P.
• Is Part Of: Nanotoxicology. Volume 15:Issue 7(2021)
• Page Start: 995
• Page End: 1004
• Publication Date: 2021-08-09
• Subjects: Nano-QSAR -- pancreatic cancer cells (PaCa2) -- index of ideality of correlation (IIC) -- correlation intensity index (CII) -- quasi-SMILES -- Monte Carlo method; Toxicology -- Periodicals; 615.9
• DOI: 10.1080/17435390.2021.1951387
• Languages: English
• ISSNs: 1743-5390

Abstract

Abstract: Quantitative structure-property/activity relationships (QSPRs/QSARs) are an important component of modern science. Validation of the QSPR/QSAR is the basis for applying. The system of self-consistent models is a new approach to validate QSPR/QSAR. The principle 'QSAR is a random event' means that an approach may be recognized as robust only if the statistical characteristics of models obtained by this approach for different splits (training/test) are reproduced. The above principle applies to the case of the nano-QSAR, also. Here, the cellular uptake of nanoparticles in pancreatic cancer cells examines as the endpoint. Groups of models for different splits (training/test) are compared. This comparison gives the possibility to formulate the system of self-consistent models as a way to assess the predictive potential for an arbitrary QSPR/QSAR and/or nano-QSPR/QSAR. The correlation intensity index ( CII ) has been tested as a tool to improve the quality of models for the cellular uptake of nanoparticles in pancreatic cancer cells (PaCa2). It has shown, that the CII can be useful, but only incorporating with the Index of ideality of correlation ( IIC ).