Molecular descriptors for quantitative structure-toxicity relationship (QSTR): II. three ovality molecular descriptors and their use in modeling the toxicity of aliphatic alcohols on Tetrahymena pyriformis

Revista de Chimie

Volumn 60, Issue 12, 2009, Pages 1357-1361

  Vlaia, Vicentiu ^a   Olariu, Tudor ^a   Ciubotariu, Ciprian ^b   Medeleanu, Mihai ^b   Vlaia, Lavinia ^a   Ciubotariu, Dan ^a  

^a VICTOR BABES UNIVERSITY OF MEDICINE AND PHARMACY   (Romania)

^b POLITEHNICA UNIVERSITY OF TIMISOARA   (Romania)

Author keywords

Aliphatic alcohols; Molecular ovality; QSTR; Tetrahymena pyriformis

Indexed keywords

EID: 75749095206     PISSN: 00347752     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (31)

1. DOWEYKO, A. M., J. Comput. Aided Mol. Des., 22, 2008, p. 81
2. BERSUKER, I. B., J. Comput. Aided Mol. Des., 22, 2008, p. 423
3. SCHULTZ, T. W., CRONIN, M. T. D., NETZEVA, T. I., APTULA, A. O., Chem. Res. Toxicol., 15, 2002, p. 1602
4. GREEN, S., GOLDBERG, A., AND ZURLO, J., Toxicol. Sci., 63, 2001, p. 6.
5. SCHULTZ, T. W., CRONIN, M. T. D., WALKER, J. D., AND APTULA, A. O., J. Mol. Struct. (THEOCHEM), 622, 2003, p. 1
6. PURVIS III, G. D., J. Comput. Aided Mol. Des., 22, 2008, p. 461
7. TODESCHINI, R., CONSONNI, V., Handbook of molecular descriptors, Wiley-VCH, New York, 2000
8. TARKO, L., Rev. Chim. (Bucureşti), 58, no. 2, 2007, p. 191
9. TARKO, L., PINTILIE, L., NEGUŢ, C., ONISCU, C., CǍPROIU, M. T., Rev. Chim. (Bucureşti), 59, no. 2, 2008, p. 185
10. TARKO, L., STECOZA, C. E., ILIE, C., CHIFIRIUC, M. C., Rev. Chim. (Bucureşti), 60, no. 5, 2009, p. 476
11. BODOR, N., GABANY, Z., WONG, C. K., J. Am. Chem. Soc., 111, 1989, p. 3783
12. BODOR, N., BUCHWALD, P., HUANG, M.-J., SAR & QSAR Environm. Res., 8, 1998, p. 41
13. WADELL, H., Journal of Geology, 43, 1935, p. 250
14. th Int. Workshop Quant. Struct.-Act. Relat. Environ. Toxicol. 2006, 8-12 May, Lyon, France, p. 90
15. VLAIA, V., OLARIU, T., CIUBOTARIU, C., MEDELEANU, M., VLAIA, L., CIUBOTARIU, D., Rev. Chim. (Bucureşti), 60, no. 6, 2009, p. 605
16. *** MobyDigs v. l.1 is available from Talete srl., via V Pisani, 13-20124, Milano, Italy, Internet page http://www.talete. mi.it
17. *** http://www.vet.utk.edu/TETRaTOX/
18. ARTECA, G. A., MEZEY, P. G., J. Comput. Chem., 34, 1988, p. 554
19. CIUBOTARIU, D., Structure-Reactivity Relationships in the Class of Carbonic Acid Derivatives, PhD Thesis, Polytechnical Institute of Bucharest, 1987
20. NICULESCU-DUVAZ, I., CIUBOTARIU, D., SIMON, Z., VOICULETZ, N., Quantitative Approach to Carcinogenesis Inhibition: a QSAR Analysis, in Modeling of Cancer Genesis and Prevention, CRC Press, N. Voiculetz, A. T. Balaban, I. Niculescu-Duvaz and Z. Simon (Eds.), Boca Raton, 1991, p. 157-214
21. CIUBOTARIU, D., GOGONEA, V., MEDELEANU, M., Van der Waals Molecular Descriptors. Minimal Steric Difference, in QSPR/QSAR Studies by Molecular Descriptors, M. V. Diudea (Ed.), Nova Science Publishers, Inc., Huntington, New York, 2001, p. 281-361
22. CIUBOTARIU, D., MEDELEANU, M., VLAIA, V, OLARIU, T., CIUBOTARIU, C., DRAGOS, D., SEIMAN, C., Molecules, 9, 2004, p. 1053
23. MEZEY, P. G., Shape in Chemistry. An Introduction to Molecular Shape and Topology, VCH Publishers, Inc., New York, 1993; a. p. 23; b. p. 103
24. *** http://irs.cheepe.homedns.org/
25. ESBENSEN K. H., Multivriate Data Analysis-In Practice; CAMO Process AS: Oslo, Norway, 2004
26. PERKINS, R., FANG, H., TONG, W., WELSH, W. J., Environ. Toxicol. Chem., 22, 2003, p. 1666
27. KONOVALOV, D. A.; LLEWELLYN, L. E.; HEYDEN, Y. V.; COOMANS, D., J. Chem. Inf. Model., 48, 2008, p. 2081
28. GEDECK, P., ROHDE, B., BARTELS, C., J. Chem. Inf. Model., 46, 2006, p. 1924
29. DEARDEN, J. C., In Computer Applications in Pharmaceutical Research and Development; Ekins, S.; John Wiley & Sons, Inc.: New York, 2006, p. 469-494
30. CIUBOTARIU, D., DERETEY, E., OPREA, T. J., SULEA, T., SIMON, Z., KURUNCZI, L., CHIRIAC, A., Quant. Struct.-Act. Relat., 12, 1993, p. 367
31. WOOLEY, R. G., J. Am. Chem. Soc., 100, 1978, p. 1073