Quasi-SMILES as a basis to build up models of endpoints for nanomaterials

ABSTRACT

Simplified molecular input-line entry system (SMILES) is a format for representing of the molecular structure. Quasi-SMILES is an extended format for representing molecular structure data and some eclectic data, which in principle could be applied to improve a model's predictive potential. Nano-quantitative structure–property relationships (nano-QSPRs) for energy gap (E_g, eV) of the metals oxide nanoparticles based on the quasi-SMILES give a predictive model for E_g, characterized by the following statistical quality for external validation set n = 22, R²= 0.83, RMSE = 0.267.

KEYWORDS:

• Nano-QSPR
• metal oxide nanoparticle
• energy gap
• index of ideality of correlation
• correlation intensity index

Acknowledgments

The authors are grateful to the project LIFE-VERMEER (LIFE16 ENV/IT/000167) for the support.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Data availability

The data used in this work and the models developed are freely available Supplementary materials section.

Conflict of interest

The authors declare that they have no known competing financial interests or personal relationships that could have influenced the work reported in this paper.

Additional information

Funding

This work was supported by LIFE-VERMEER contract: [Grant Number LIFE16 ENV/IT/000167].