Köln-Timişoara molecular activity combined models toward interspecies toxicity assessment

International Journal of Molecular Sciences

Volumn 10, Issue 10, 2009, Pages 4474-4497

  Chicu, Sergiu A ^a   Putz, Mihai V ^b  

^a West University of Timişoara ^*  (Germany)

^b WEST UNIVERSITY OF TIMISOARA   (Romania)

Author keywords

Algebraic correlation; ElementSpecificInfluenceParameter ESIP; Hansch parameters; Hydractinia echinata; Least action principle; Spectral SAR

Indexed keywords

AQUATIC SPECIES; ARTICLE; BIOLOGICAL ACTIVITY; HYDRACTINIA ECHINATA; MATHEMATICAL COMPUTING; METAMORPHOSIS; NONHUMAN; STRUCTURE ACTIVITY RELATION; TOXICITY TESTING;

ALGEBRAIC CORRELATION; ELEMENTSPECIFICINFLUENCEPARAMETER-ESIP; HANSCH PARAMETERS; HYDRACTINIA ECHINATA; LEAST ACTION PRINCIPLE; SPECTRAL-SAR;

ANIMALS; HYDROZOA; INORGANIC CHEMICALS; MODELS, THEORETICAL; ORGANIC CHEMICALS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; TOXICITY TESTS;

HYDRACTINIA ECHINATA;

EID: 71649091399     PISSN: None     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms10104474     Document Type: Article

References (29)

1. Corvini, P.F.X.; Vinken, R.; Hommes, G.; Schmidt, B.; Dohmann, M. Degradation of the radioactive and non-labelled branched 4(3′,5′- dimethyl-3′-heptyl)-phenol nonylphenol isomer by SphingomonasSphingomonas TTNP3. Biodegradation 2004, 15, 9-18. (Pubitemid 38129335)
2. Schwitzguebel, J.-P.; Aubert, S.; Grosse, W.; Laturnus, F. Sulphonated aromatic pollutants: Limits of microbial degradability and potential of phytoremediation. Environ. Sci. Pollut. Res. 2002, 9, 62-72. (Pubitemid 34140359)
3. Berking, S. Effects of the anticonvulsant drug valproic acid and related substances on developmental processes in hydroids. Toxic. in Vitro 1991, 5, 109-117.
4. Chicu, S.A.; Berking S. Interference with metamorphosis induction in the marine cnidaria Hydractinia echinata (hydrozoa): A structure-activity relationship analysis of lower alcohols, aliphatic and aromatic hydrocarbons, thiophenes, tributyl tin and crude oil. Chemosphere 1997, 34, 1851-1866. (Pubitemid 27156713)
5. Chicu, S.A.; Herrmann, K.; Berking S. An approach to calculate the toxicity of simple organic molecules on the basis of QSAR analysis in Hydractinia echinata (Hydrozoa, Cnidaria). Quant. Struct.-Act. Relat. 2000, 19, 227-236. (Pubitemid 30428228)
6. Chicu, S.A.; Simu, G.M. Hydractinia echinata test system. I. Toxicity determination of some benzenic, biphenilic and naphthalenic phenols. Comparative SAR-QSAR study. Rev. Roum. Chim. 2009, 8, in press.
7. Putz, M.V.; Lacrǎmǎ, A.M. Introducing Spectral Structure Activity Relationship (S-SAR) analysis. Application to ecotoxicology. Int. J. Mol. Sci. 2007, 8, 363-391.
8. Putz, M.V.; Lacrǎmǎ, A.M.; Ostafe, V. Spectral-SAR ecotoxicology of ionic liquids. The Daphnia magna Case. Res. Lett. Ecol. 2007, Article ID12813/5 pages, doi: 10.1155/2007/12813.
9. Lacrǎmǎ, A.M.; Putz, M.V.; Ostafe. V. A Spectral-SAR Model for the anionic-cationic interaction in ionic liquids: Application to Vibrio fischeri ecotoxicity. Int. J. Mol. Sci. 2007, 8, 842-863. (Pubitemid 47360760)
10. Putz, M.V.; Putz, A.M.; Lazea, M.; Ienciu, L.; Chiriac A. Quantum-SAR extension of the Spectral-SAR Algorithm. Application to polyphenolic anticancer bioactivity. Int. J. Mol. Sci. 2009, 10, 1193-1214.
11. Cronin, M.T.D; Netzeva, T.I.; Dearden, J.C.; Edwards, R.; Worgan, A.D.P. Assessment and modeling of toxicity of organic chemicals to Chlorella vulgaris: Development of a novel database. Chem. Res. Toxicol. 2004, 17, 545-554.
12. Cronin, M.T.D.; Dearden, J. QSAR in toxicology. 2. Prediction of acute mammalian toxicity and interspecies correlations. Quant. Struct.-Act. Relat. 1995, 14, 117-120.
13. Cronin, M.T.D.; Worth, A.P. (Q)SARs for predicting effects relating to reproductive toxicity. QSAR Comb. Sci. 2008, 27, 91-100.
14. Dirac, P.A.M. The Principles of Quantum Mechanics; Oxford University Press: Oxford, UK, 1944.
15. Randić, M. Orthogonal molecular descriptors. New J. Chem. 1991, 15, 517-525.
16. Klein, D.J.; Randić, M.; Babić, D.; Lućić, B.; Nikolić, S.; Trinajstić, N. Hierarchical orthogonalization of descriptors. Int. J. Quantum Chem. 1997, 63, 215-222.
17. Fernández, F.M.; Duchowicz, P.R.; Castro, E.A. About orthogonal descriptors in QSPR/QSAR theories. MATCH Commun. Math. Comput. Chem. 2004, 51, 39-57.
18. Steen, L.A. Highlights in the history of spectral theory. Amer. Math. Monthly 1973, 80, 359-381.
19. Siegmund-Schultze, R. Der Beweis des Hilbert-Schmidt Theorem. Arch. Hist. Ex. Sc. 1986, 36, 251-270.
20. Chaterjee, S.; Hadi, A.S.; Price, B. Regression Analysis by Examples, 3rd ed.; Wiley: New York, NY, USA, 2000.
21. Putz, M.V.; Putz, A.M. Timişoara Spectral - Structure Activity Relationship (Spectral-SAR) algorithm: From statistical and algebraic fundamentals to quantum consequences. In Quantum Frontiers of Atoms and Molecules; Putz, M.V., Ed.; NOVA Publishers, Inc.: New York, NY, USA, 2010.
22. Putz, M.V.; Duda-Seiman, C.; Duda-Seiman, D.M.; Putz, A.-M. Turning SPECTRAL-SAR into 3D-QSAR analysis. Application on H+K+-ATPase inhibitory activity. Int. J. Chem. Mod. 2008, 1, 45-62.
23. Lacrǎmǎ, A.-M.; Putz, M.V.; Ostafe, V. Designing a Spectral Structure-Activity ecotoxicologistical battery. In Advances in Quantum Chemical Bonding Structures; Putz, M.V., Ed.; Transworld Research Network: Kerala, India, 2008; Chapter 16, pp. 389-419.
24. Putz, M.V.; Putz, A.-M.; Lazea, M.; Chiriac, A. Spectral vs. statistic approach of structureactivity relationship. Application on ecotoxicity of aliphatic amines. J. Theor. Comput. Chem. 2009, accepted.
25. Topliss, J.G.; Costello, R.J. Chance Correlation in Structure-Activity studies using multiple regression analysis. J. Med. Chem. 1972, 15, 1066-1068.
26. Hypercube, Inc. HyperChem 701, Program package, Semiempirical, AM1, Polak-Ribier optimization procedure, 2002.
27. Hansch, C.; Zhang, L. Comparative QSAR: Radical toxicity and scavenging. Two different sides of the same coin. SAR. QSAR. Environ. Res. 1995, 4, 73-82.
28. Baratt, M.D. Prediction of toxicity from chemical structure. Cell Biol. Toxicol. 2000, 16, 1-13.
29. Bassan, A.; Worth, A.P. The integrated use of models for the properties and effects of chemicals by means of a structured workflow. QSAR Comb. Sci. 2008, 27, 6-20.