title: A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL.
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-SiO(2).
authors.affiliation: a IRCCS-Istituto di Ricerche Farmacologiche Mario Negri , Milano , Italy.
authors.forename: A P
authors.initials: AP
authors.lastname: Toropova
authors.forename: A A
authors.initials: AA
authors.lastname: Toropov
authors.forename: E
authors.initials: E
authors.lastname: Benfenati
mesh_terms: D000818:Animals; D002460:Cell Line; D002470:Cell Survival / Q000187:drug effects; D003116:Color; D006801:Humans; D008751:Methylene Blue / Q000737:chemistry* / Q000528:radiation effects; D008962:Models, Theoretical; D053758:Nanoparticles / Q000737:chemistry / Q000633:toxicity*; D010316:Particle Size; D010782:Photolysis; D021281:Quantitative Structure-Activity Relationship; D012822:Silicon Dioxide / Q000737:chemistry / Q000633:toxicity*; D014025:Titanium / Q000737:chemistry* / Q000528:radiation effects
chemical_list: D012822:Silicon Dioxide; D014025:Titanium; D008751:Methylene Blue
keywords: CORAL software; QSPR/QSAR; optimal descriptor; quasi-QSPR/QSAR