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- W2015485114 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." @default.
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- W2015485114 date "2015-01-02" @default.
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- W2015485114 title "A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL" @default.
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- W2015485114 doi "https://doi.org/10.1080/1062936x.2014.984327" @default.
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