A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL

A. P. Toropova, A. A. Toropov, E. Benfenati

Research output: Contribution to journalArticle

Abstract

Most quantitative structure–property/activity relationships (QSPRs/QSARs) predict various endpoints related to organic compounds. Gradually, the variety of organic compounds has been extended to inorganic, organometallic compounds and polymers. However, the so-called molecular descriptors cannot be defined for super-complex substances such as different nanomaterials and peptides, since there is no simple and clear representation of their molecular structure. Some possible ways to define approaches for a predictive model in the case of super-complex substances are discussed. The basic idea of the approach is to change the traditionally used paradigm ‘the endpoint is a mathematical function of the molecular structure’ with another paradigm ‘the endpoint is a mathematical function of available eclectic information’. The eclectic data can be (i) conditions of a synthesis, (ii) technological attributes, (iii) size of nanoparticles, (iv) concentration, (v) attributes related to cell membranes, and so on. Two examples of quasi-QSPR/QSAR analyses are presented and discussed. These are (i) photocatalytic decolourization rate constants (DRC) (10−5/s) of different nanopowders; and (ii) the cellular viability under the effect of nano-SiO2.

Original languageEnglish
Pages (from-to)29-40
Number of pages12
JournalSAR and QSAR in Environmental Research
Volume26
Issue number1
DOIs
Publication statusPublished - Jan 2 2015

Keywords

  • CORAL software
  • optimal descriptor
  • QSPR/QSAR
  • quasi-QSPR/QSAR

ASJC Scopus subject areas

  • Molecular Medicine
  • Bioengineering
  • Drug Discovery
  • Medicine(all)

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