TY - JOUR
T1 - A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL
AU - Toropova, A. P.
AU - Toropov, A. A.
AU - Benfenati, E.
PY - 2015/1/2
Y1 - 2015/1/2
N2 - 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.
AB - 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.
KW - CORAL software
KW - optimal descriptor
KW - QSPR/QSAR
KW - quasi-QSPR/QSAR
UR - http://www.scopus.com/inward/record.url?scp=84921419223&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84921419223&partnerID=8YFLogxK
U2 - 10.1080/1062936X.2014.984327
DO - 10.1080/1062936X.2014.984327
M3 - Article
C2 - 25608955
AN - SCOPUS:84921419223
VL - 26
SP - 29
EP - 40
JO - SAR and QSAR in Environmental Research
JF - SAR and QSAR in Environmental Research
SN - 1062-936X
IS - 1
ER -