Quantitative structure-activity relationship modelling of oral acute toxicity and cytotoxic activity of fragrance materials in rodents

SAR and QSAR in Environmental Research

Volumn 20, Issue 7-8, 2009, Pages 767-779

  Papa, E ^a   Luini, M ^a   Gramatica, P ^a  

^a UNIVERSITY OF INSUBRIA   (Italy)

Author keywords

Applicability domain; External validation; Fragrance materials; Fragrances; Molecular descriptors; Personal care products; QSAR; Toxicity

Indexed keywords

CELL MEMBRANES; COMPUTATIONAL CHEMISTRY; MAMMALS; METABOLITES; MITOCHONDRIA; MOLECULAR GRAPHICS; SEWAGE;

ACUTE TOXICITY; APPLICABILITY DOMAIN; CYTOTOXIC ACTIVITIES; DAILY USE; EXTERNAL VALIDATION; FRAGRANCE MATERIALS; MOLECULAR DESCRIPTORS; PERSONAL CARE PRODUCTS; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP MODELING;

CYTOTOXICITY;

RODENTIA;

EID: 72149100139     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10629360903438669     Document Type: Article

References (25)

1. D.T. Salvito, M.G.H. Vey, and R.J. Senna, Fragrance materials and their environmental impact, Flavour Frag. J. 19 (2004), pp. 105-108.
2. D.R. Bickers, P. Calow, H.A. Greim, J.M. Hanifin, A.E. Rogers, J.-H. Saurat, I.G. Sipes, R.L. Smith, and H. Tagami, The safety assessment of fragrance materials, Regul. Toxicol. Pharm. 37 (2003), pp. 218-273.
3. B. Bridges, Fragrance: Emerging health and environmental concerns, Flavour Frag. J. 17 (2002), pp. 361-371.
4. C. De Groot and P.J. Frosch, Adverse reactions to fragrances, Contact Dermatitis 36 (1997), pp. 57-86.
5. S.L. Simonich, W.M. Begley, G. Debaere, and W.S. Eckhoff, Trace analysis of fragrance materials in wastewater and treated wastewater, Environ. Sci. Technol. 34 (2000), pp. 959-965.
6. D.E. Griffiths, Psi-screen, an in vitro toxicity test system: Applications in the bioassay of perfumes and fragrance chemicals, Atla-Altern. Lab. Anim. 33 (2005), pp. 471-486.
7. [7] CADASTER FP 7 Project. Available at: http://cordis.europa.eu/search/index.cfm?fuseaction=proj.document&PJ_LANG=EN&PJ_RCN=10374303; www.cadaster.eu
8. [8] REACH Regulation (EC) No 1907/2006. Available at: http://eurlex.europa.eu/LexUriServ/site/en/oj/2006/l_396/l_39620061230en00010849.pdf
9. [9] OECD Quantitative Structure-Activity Relationships [(Q)SARs] Project. Available at: http://www.oecd.org/document/23/0,3343,fr_2649_34365_33957015_1_1_1_1,00.html
10. P. Gramatica, Principles of QSAR models validation: Internal and external, QSAR Comb. Sci. 26 (2007), pp. 694-701.
11. G. Patlewicz, A.O. Aptula, E. Uriarte, D.W. Roberts, P.S. Kern, G.F. Gerberick, I. Kimber, R.J. Dearman, C.A. Ryan, and D.A. Basketter, An evaluation of selected global (Q)SARs/expert systems for the prediction of skin sensitization potential, SAR QSAR Environ. Res. 18 (2007), pp. 515-542.
12. D. Belsito, D. Bickers, M. Bruze, P. Calow, H. Greim, J.M. Hanifin, A.E. Rogers, J.H. Saurat, I.G. Sipes, and H. Tagami, A toxicologic and dermatologic assessment of related esters and alcohols of cinnamic acid and cinnamyl alcohol when used as fragrance ingredients, Food Chem. Toxicol. 45 (2007), pp. S1-S23.
13. D. Bickers, P. Calow, H. Greim, J.M. Hanifin, A.E. Rogers, J.H. Saurat, I.G. Sipes, R.L. Smith, and H. Tagami, A toxicologic and dermatologic assessment of linalool and related esters when used as fragrance ingredients, Food Chem. Toxicol. 41 (2003), pp. 919-942.
14. [14] R. Todeschini, V. Consonni, A. Mauri, and M. Pavan, DRAGON 5.5 for Windows; software available at: http://www.talete.mi.it/
15. [15] HYPERCHEM 7.03 for Windows, Hypercube, Inc. Florida, USA, 2000; software available at: http://www.hyper.com/
16. R. Todeschini, A. Maiocchi, and V. Consonni, The K correlation index: Theory development and its application in chemometrics, Chemom. Intell. Lab. 46 (1999), pp. 13-29.
17. [17] R. Todeschini, V. Consonni, A. Mauri, and M. Pavan, MOBY DIGS 1.0 beta; software available at: http://www.talete.mi.it/
18. [18] J. Gasteiger and J. Zupan, Neural networks in chemistry, Angew. Chem. Int. Ed. Engl. 32 (1993), pp. 503-527.
19. J. Zupan, M. Novic, and I. Ruisanchez, Kohonen and counterpropagation artificial neural networks in analytical chemistry, Chemom. Intell. Lab. Syst. 38 (1997), pp. 1-23.
20. R. Todeschini, V. Consonni, and A. Mauri, KOALA 1.1, 2001.
21. A.C. Atkinson, Plots, Transformations and Regression, Clarendon Press, Oxford, 1985.
22. SCAN 1.1. Minitab, USA, 1995.
23. [23] V. Consonni, R. Todeschini, and M. Pavan, Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 1. Theory of the novel 3d molecular descriptors, J. Chem. Inf. Comput. Sci. 42 (2002), pp. 682-692.
24. G. Moreau and P. Broto, Autocorrelation of a topological structure: A new molecular descriptor, Nouv. J. Chim. 4 (1980), pp. 359-360.
25. P.A.P. Moran, Notes on continuous stochastic phenomena, Biometrika 37 (1950), pp. 17-23.