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

SAR and QSAR in Environmental Research

Volumn 26, Issue 1, 2015, Pages 29-40

  Toropova, A P ^a   Toropov, A A ^a   Benfenati, E ^a  

^a MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

Author keywords

CORAL software; optimal descriptor; QSPR QSAR; quasi QSPR QSAR

Indexed keywords

CYTOLOGY; MOLECULAR STRUCTURE; NANOPARTICLES; NANOSTRUCTURED MATERIALS; ORGANIC POLYMERS; ORGANOMETALLICS; SILICA; SYNTHESIS (CHEMICAL);

CELLULAR VIABILITY; CORAL SOFTWARE; DECOLORIZATION RATES; INORGANICS; MATHEMATICAL FUNCTIONS; OPTIMAL DESCRIPTOR; PHOTOCATALYTIC DECOLORIZATION; QSPR/QSAR; QUANTITATIVE STRUCTURE-PROPERTY/ACTIVITY RELATIONSHIPS; QUASI-QSPR/QSAR;

RATE CONSTANTS;

METHYLENE BLUE; NANOPARTICLE; SILICON DIOXIDE; TITANIUM;

ANIMAL; CELL LINE; CELL SURVIVAL; CHEMISTRY; COLOR; DRUG EFFECTS; HUMAN; PARTICLE SIZE; PHOTOLYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RADIATION RESPONSE; THEORETICAL MODEL;

ANIMALS; CELL LINE; CELL SURVIVAL; COLOR; HUMANS; METHYLENE BLUE; MODELS, THEORETICAL; NANOPARTICLES; PARTICLE SIZE; PHOTOLYSIS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SILICON DIOXIDE; TITANIUM;

EID: 84921419223     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/1062936X.2014.984327     Document Type: Article

References (18)

1. B. Furtula and I. Gutman, Relation between second and third geometric-arithmetic indices of trees, J. Chemometr. 25 (2011), pp. 87–91.
2. P.R. Duchowicz, M.J. Bucknum, and E.A. Castro, New molecular descriptors based upon the Euler equations for chemical graphs, J. Math. Chem. 41 (2007), pp. 193–208.
3. P.R. Duchowicz, E.A. Castro, F.M. Fernández, and M.P. Gonzalez, A new search algorithm for QSPR/QSAR theories: Normal boiling points of some organic molecules, Chem. Phys. Lett. 412 (2005), pp. 376–380.
4. A. Worachartcheewan, C. Nantasenamat, C. Isarankura-Na-Ayudhya, and V. Prachayasittikul, QSAR study of H1N1 neuraminidase inhibitors from influenza a virus, Lett. Drug Des. Discov. 11 (2014), pp. 420–427.
5. P.G.R. Achary, Simplified molecular input line entry system-based optimal descriptors: QSAR modelling for voltage-gated potassium channel subunit Kv7.2, SAR and QSAR in Environ. Res. 25 (2014), pp. 73–90.
6. J. García, P.R. Duchowicz, M.F. Rozas, J.A. Caram, M.V. Mirífico, F.M. Fernández, and E.A. Castro, A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases, J. Mol. Graph. Model. 31 (2011), pp. 10–19.
7. L.M.A. Mullen, P.R. Duchowicz, and E.A. Castro, QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents, Chemometr. Intell. Lab. Syst. 107 (2011), pp. 269–275.
8. A.A. Toropov and A.P. Toropova, Optimal descriptor as a translator of eclectic data into endpoint prediction: Mutagenicity of fullerene as a mathematical function of conditions, Chemosphere 104 (2014), pp. 262–264.
9. A.P. Toropova and A.A. Toropov, Optimal descriptor as a translator of eclectic information into the prediction of membrane damage by means of various TiO2 nanoparticles, Chemosphere 93 (2013), pp. 2650–2655.
10. A.A. Toropov, D. Leszczynska, and J. Leszczynski, Predicting thermal conductivity of nanomaterials by correlation weighting technological attributes codes, Mater. Lett. 61 (2007), pp. 4777–4780.
11. Y. Yang, T. Lin, X.L. Weng, J.A. Darr, and X.Z. Wang, Data flow modeling, data mining and QSAR in high-throughput discovery of functional nanomaterials, Comput. Chem. Engin. 35 (2011), pp. 671–678.
12. I. Passagne, M. Morille, M. Rousset, I.L. Pujalté, and B. L’Azou, Implication of oxidative stress in size-dependent toxicity of silica nanoparticles in kidney cells, Toxicology 299 (2012), pp. 112–124.
13. M. Randić, M. Pompe, D. Mills, and S.C. Basak, Variable connectivity index as a tool for modeling structure-property relationships, Molecules 9 (2004), pp. 1177–1193.
14. M. Randić and S.C. Basak, Construction of high-quality structure-property-activity regressions: The boiling points of sulfides, J. Chem. Inf. Comput. Sci. 40 (2000), pp. 899–905.
15. M. Randić and S.C. Basak, Multiple regression analysis with optimal molecular descriptors, SAR and QSAR Environ. Res. 11 (2000), pp. 1–23.
16. M. Randić and S.C. Basak, Optimal molecular descriptors based on weighted path numbers, J. Chem. Inf. Comput. Sci 39 (1999), pp. 261–266.
17. A.A. Toropov, B.F. Rasulev, and J. Leszczynski, QSAR modeling of acute toxicity by balance of correlations, Bioorg. Med. Chem. 16 (2008), pp. 5999–6008.
18. 2 metrics for validation of QSPR models, Chemometr. Intell. Lab. Syst. 107 (2011), pp. 194–205.