These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors.
    Author: Fioressi SE, Bacelo DE, Cui WP, Saavedra LM, Duchowicz PR.
    Journal: SAR QSAR Environ Res; 2015 Jun; 26(6):499-506. PubMed ID: 26223885.
    Abstract:
    A predictive Quantitative Structure-Property Relationship (QSPR) for the refractive indices of 370 solvents commonly used in the processing and analysis of polymers is presented, using as chemical information descriptors the simplified molecular input line entry system (SMILES). The model employs a flexible molecular descriptor and a conformation-independent approach. Various well-known techniques, such as the use of an external test set of compounds, the cross-validation method, and Y-randomization were used to test and validate the established equations. The predicted values were finally compared with published results from the literature. The simple model proposed correlates the refractive index values with good accuracy, and it is not dependent on 3D-molecular geometries.
    [Abstract] [Full Text] [Related] [New Search]