Nanoparticles: Towards predicting their toxicity and physico-chemical properties

Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications

Volumn , Issue , 2011, Pages 92-110

  Rasulev, Bakhtiyor ^a   Leszczynska, Danuta ^b   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

^b Jackson State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84857215174     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.4018/978-1-60960-860-6.ch003     Document Type: Chapter

References (75)

1. ACD/Labs. (1996). Retrieved from http://www.acdlabs.com.
2. Bartlett, R. J., & Purvis, G. D. (1978). Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem. International Journal of Quantum Chemistry, 14(5), 561-581. doi:10.1002/qua.560140504
3. Binkley, J. S., & Pople, J. A. (1975). Møller- Plesset theory for atomic ground state energies. International Journal of Quantum Chemistry, 9(2), 229-236. doi:10.1002/qua.560090204
4. Braydich-Stolle, L., Hussain, S., Schlager, J. J., & Hofmann, M.-C. (2005). In vitro cytotoxicity of nanoparticles in mammalian germline stem cells. Toxicological Sciences, 88(2), 412-419. doi:10.1093/toxsci/kfi256
5. Buzea, C., Pacheco Blandino, I. I., & Robbie, K. (2007). Nanomaterials and nanoparticles: Sources and Toxicity. Biointerphases, 2(4), MR17-MR172. doi:10.1116/1.2815690
6. Castro, E. A., Torrens, F., Toropov, A. A., Nesterov, I. V., & Nabiev, O. M. (2004). QSAR Modeling Anti-HIV-1 Activities by Optimization of Correlation Weights of Local Graph Invariants. Molecular Simulation, 30, 691-696. doi:10.1080/08927020412331272449
7. Cedervall, T., Lynch, I., Lindman, S., Berggard, T., Thulin, E., & Nilsson, H. (2007). Understanding the nanoparticle-protein corona using methods to quantify exchange rates and affinities of proteins for nanoparticles. Proceedings of the National Academy of Sciences of the United States of America, 104(7), 2050-2055. doi:10.1073/pnas.0608582104
8. Chen, B.-X., Wilson, S. R., Das, M., Couglin, D. J., & Erlanger, B.F. (1998).... Proceedings of the National Academy of Sciences of the United States of America, 95, 10809-10813. doi:10.1073/pnas.95.18.10809
9. Chen, H.-W., Su, S.-F., Chien, C.-T., Lin, W.-H., Yu, S.-L., & Chou, C.-C. (2006). Titanium dioxide nanoparticles induce emphysema-like lung injury in mice. The FASEB Journal, 20(13), 2393-2395. doi:10.1096/fj.06-6485fje
10. Choi, S.-J., Oh, J.-M., & Choy, J.-H. (2008). Human-related application and nanotoxicology of inorganic particles: complementary aspects. Journal of Materials Chemistry, 18(6), 615-620. doi:10.1039/b711208d
11. Daylight Chemical Information Systems. (2008). Retrieved from http://www.daylight.com.
12. Duffin, R., Tran, L., Brown, D., Stone, V., & Donaldson, K. (2007). Proinflammogenic Effects of Low-Toxicity and Metal Nanoparticles In Vivo and In Vitro: Highlighting the Role of Particle Surface Area and Surface Reactivity. Inhalation Toxicology, 19(10), 849-856. doi:10.1080/08958370701479323
13. Edelstein, A. S., & Cammarata, R. C. (1998). Nanomaterials: Synthesis, Properties and Applications. New York: CRC Press.
14. Feldheim, D. L. (2001). Metal Nanoparticles: Synthesis, Characterization, and Applications. New York: CRC Press.
15. Fiorito, S. (2007). Carbon nanoparticles: benefits and risks for human health. In Zhao, Y., & Nalwa, H. S. (Eds.), Nanotoxicology, Interactions of Nanomaterials with Biological Systems (pp. 167-180). New York: American Scientific Publishers.
16. Fouchécourt, M.-O., Béliveau, M., & Krishnan, K. (2001). Quantitative structure-pharmacokinetic modeling. The Science of the Total Environment, 274, 125-135.
17. 2 to a Freshwater Microalga (Pseudokirchneriella subcapitata): The Importance of Particle Solubility. Environmental Science & Technology, 41(24), 8484-8490. doi:10.1021/es071445r
18. Friedman, S. H., Decamp, D. L., Sijbesma, R. P., Srdanov, G., Wudl, F., & Kenyon, G. L. (1993)... Journal of the American Chemical Society, 115, 6506-6509. doi:10.1021/ja00068a005
19. Friedman, S. H., Ganapathi, P. S., Rubin, Y., & Kenyon, G. L. (1998). Optimizing the Binding of Fullerene Inhibitors of the HIV-1 Protease through Predicted Increases in Hydrophobic Desolvation. Journal of Medicinal Chemistry, 41(13), 2424-2429. doi:10.1021/jm970689r
20. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., et al. (2004). Gaussian 03, Revision C.02. Wallingford, CT: Gaussian, Inc.
21. Gajewicz, A., Puzyn, T., Rasulev, B., Leszczynska, D., & Leszczynski, J. (2011). Metal Oxide Nanoparticles: Size-Dependence of Quantum-Mechanical Properties. Nanoscience & Nanotechnology-Asia, 1, 53-58. doi:10.2174/2210681211101010053
22. Gill, S., Lobenberg, R., Ku, T., Azarmi, Sh., Roa, W., & Prenner, E. J. (2007). Nanoparticles: characteristics, mechanisms of action, and toxicity in pulmonary drug delivery - a review. Journal of Biomedical Nanotechnology, 3(2), 107-119. doi:10.1166/jbn.2007.015
23. Gombar, V. K., & Kapoor, V. K. (1990). Quantitative structure-activity relationship studies: β-adrenergic blocking activity of 1-(2,4-disubstituted phenoxy)-3-aminopropan-2-ols. European Journal of Medicinal Chemistry, 25, 689-695. doi:10.1016/0223-5234(90)90134-O
24. Hättig, C., & Hald, K. (2002). Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene. Physical Chemistry Chemical Physics, 4, 2111-2118. doi:10.1039/b110847f
25. Hohenberg, P., & Kohn, W. (1964). Inhomogeneous Electron Gas. Physical Review, 136, 864-871. doi:10.1103/PhysRev.136.B864
26. Hussain, S. M., Hess, K. L., Gearhart, J. M., Geiss, K. T., & Schlager, J. J. (2005). In vitro toxicity of nanoparticles in BRL 3A rat liver cells. Toxicology In Vitro, 19(7), 975-983. doi:10.1016/j.tiv.2005.06.034
27. Karakoti, A. S., Hench, L. L., & Seal, S. (2006). The potential toxicity of nanomaterials - The role of surfaces. JOM, 58(7), 77-82. doi:10.1007/s11837-006-0147-0
28. Klabunde, K. J. (2001). Nanoscale Materials in Chemistry. New York: John Wiley & Sons, Inc. doi:10.1002/0471220620
29. Kušic, H., Rasulev, B., Leszczynska, D., Leszczynski, J., & Koprivanac, N. (2009). Prediction of Rate Constants for Radical Degradation of Aromatic Pollutants in Water Matrix: A QSAR Study. Chemosphere, 75, 1128-1134. doi:10.1016/j.chemosphere.2009.01.019
30. Lee, J.-K., & Cho, M. H. (2006). Toxicity and Tissue Distribution of Magnetic Nanoparticles in Mice. Toxicological Sciences, 89(1), 338-347.
31. Lewinski, N., Colvin, V., & Drezek, R. (2008). Cytotoxicity of nanoparticles. Small, 4(1), 26-49. doi:10.1002/smll.200700595
32. 60 in various solvents based on a novel approach using a least-squares support vector machine. The Journal of Physical Chemistry B, 109, 20565-20571. doi:10.1021/jp052223n
33. Marcorin, G. L., Da Ros, T., Castellano, S., Stefancich, G., Bonin, I., Miertus, S., & Prato, M. (2000). Design and Synthesis of Novel C[60] Fullerene Derivatives as Potential HIV Aspartic Protease Inhibitors. Organic Letters, 2(25), 3955-3958. doi:10.1021/ol000217y
34. Medina, C., Santos-Martinez, M. J., Radomski, A., Corrigan, O. I., & Radomski, M. W. (2007). Pharmacological and toxicological significance of nanoparticles. British Journal of Pharmacology, 150(5), 552-558. doi:10.1038/sj.bjp.0707130
35. Moore, M. N. (2006). Do nanoparticles present ecotoxicological risks for the health of the aquatic environment? Environment International, 32(8), 967-976. doi:10.1016/j.envint.2006.06.014
36. Moss, O. R., & Wong, V. A. (2006). When nanoparticles get in the way: impact of projected area on in vivo and in vitro macrophage function. Inhalation Toxicology, 18(10), 711-716. doi:10.1080/08958370600747770
37. Oberdörster, G., Oberdörster, E., & Oberdörster, J. (2005). Nanotoxicology: An Emerging Discipline Evolving from Studies of Ultrafine Particles. Environmental Health Perspectives, 13(7), 823-839. doi:10.1289/ehp.7339
38. Ormsby, J. L., & King, B. T. (2004). Clar valence bond representation of π-bonding in carbon nanotubes. The Journal of Organic Chemistry, 69, 4287-4291. doi:10.1021/jo035589+
39. 60 Solubility in Organic Solvents Based on Quantum-Chemical and Topological Descriptors. Journal of Nanoparticle Research, 2011. doi:.doi:10.1007/s11051-011-0238-x
40. Pitkethly, M. J. (2004). Nanomaterials - the driving force. Materials Today, 7(12), 20-29. doi:10.1016/S1369-7021(04)00627-3
41. Porto, L. C., Souza, E. S., Da Silva, J. B., Yunes, R. A., & Heinzen, V. E. F. (2008). Semi-empirical topological index: Development of QSPR/QSRR and optimization for alkylbenzenes. Talanta, 76, 407-412. doi:10.1016/j.talanta.2008.03.023
42. Powers, K. W., Palazuelos, M., Moudgil, B. M., & Roberts, S. M. (2007). Characterization of the size, shape, and state of dispersion of nanoparticles for toxicological studies. Nanotoxicology, 1(1), 42-51. doi:10.1080/17435390701314902
43. Puzyn, T., Gajewicz, A., Leszczynska, D., & Leszczynski, J. (2010). Nanomaterials - the Next Great Challenge for QSAR Modelers. In Puzyn, T., Leszczynski, J., & Cronin, M. T. (Eds.), Recent Advances in QSAR Studies: Methods and Applications. New York. London, New York: Springer. doi:10.1007/978-1-4020-9783-6_14
44. Puzyn, T., Leszczynska, D., & Leszczynski, J. (2009). Toward the Development of "Nano-QSARs": Advances and Challenges. Small, 5, 2494-2509. doi:10.1002/smll.200900179
45. Puzyn, T., Rasulev, B., Gajewicz, A., Hu, X., Dasari, T. P., & Michalkova, A. (2011). Using Nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles. Nature Nanotechnology, 6, 175-178. doi:10.1038/nnano.2011.10
46. 50 for rats. Journal of Environmental Monitoring, 12(5), 1037-1044. doi:10.1039/b919489d
47. Rasulev, B. F., Saidkhodzhaev, A. I., Nazrullaev, S. S., Akhmedkhodzhaeva, K. S., Khushbaktova, Z. A., & Leszczynski, J. (2007). Molecular modeling and QSAR analysis of the estrogenic activity of terpenoids isolated from Ferula plants. SAR and QSAR in Environmental Research, 18(7-8), 663-673. doi:10.1080/10629360701428631
48. Rotello, V. M. (2004). Nanoparticles: Building Blocks for Nanotechnology (Lockwood, D. J., Ed.). New York: Springer.
49. Schwarz, J. A., & Contescu, C. I. (1999). Surfaces of Nanoparticles and Porous Materials. In Surfactant Science, 78. New York: CRC Press.
50. Seaton, A. (2007). Nanotoxicology: Hazard and risk. NanoBiotechnology, 3, 316.
51. Seatona, A., & Donaldson, K. (2005). Nanoscience, nanotoxicology, and the need to think small. Lancet, 365(9463), 923-924. doi:10.1016/S0140-6736(05)71061-8
52. Sijbesma, R., Srdanov, G., Wudl, F., Castoro, J. A., Wilkens, C., & Friedman, S. H. (1993)... Journal of the American Chemical Society, 115, 6510-6514. doi:10.1021/ja00068a006
53. Slater, J. C. (1951). A Simplification of the Hartree-Fock Method. Physical Review, 81, 385-390. doi:10.1103/PhysRev.81.385
54. Srivastava, D., Menon, M., & Cho, K. (2001). Computational Nanotechnology Withcarbon Nanotubes and Fullerenes. Computing in Science & Engineering, 3(4), 42-55. doi:10.1109/5992.931903
55. Todeschini, R., & Consonni, V. (2000). Handbook of molecular descriptors. Weinheim: Wiley-VCH.
56. Todeschini, R., Consonni, V. (2003). DRAGON software for the calculation of molecular descriptors Version 3.0.
57. Tokuyama, H., Yamago, S., Nakamura, E., Shiraki, T., & Suguira, Y. (1993)... Journal of the American Chemical Society, 115, 7918-7923. doi:10.1021/ja00070a064
58. Toropov, A., Leszczynska, D., & Leszczynski, J. (2007). Predicting water solubility and octanol-water partition coefficient for carbon nanotubes based on the chiral vector. Computational Biology and Chemistry, 31, 127-128. doi:10.1016/j.compbiolchem.2007.02.002
59. Toropov, A., & Leszczynski, J. (2006). A new approach to the characterization of nanomaterials: Predicting Young's modulus by correlation weighting of nanomaterials codes. Chemical Physics Letters, 433, 125-129. doi:10.1016/j.cplett.2006.11.010
60. Toropov, A., Nesmerak, K., Raska, I. Jr, Waisser, K., & Palat, K. (2006). QSPR modeling of the half-wave potentials of benzoxazines by optimal descriptors calculated with the SMILES. Computational Biology and Chemistry, 30, 434-437. doi:10.1016/j.compbiolchem.2006.09.003
61. 60 solubility in organic solvents. Chemical Physics Letters, 444, 209-214. doi:10.1016/j.cplett.2007.07.024
62. 60 Solubility in Organic Solvents. Chemical Physics Letters, 457, 332-336. doi:10.1016/j.cplett.2008.04.013
63. 60 solubility in organic solvents. Journal of Mathematical Chemistry, 46(4), 1232-1251. doi:10.1007/s10910-008-9514-0
64. Toropov, A., Toropova, A., Rasulev, B., Puzyn, T., Hu, X., & Hwang, H.-M. (2011). (in press). QSAR model of toxicity towards E.coli bacteria for nanosized oxides by SMILES-based optimal descriptors. Chemical Biology & Drug Design.
65. Toropov, A. A., & Benfenati, E. (2007). SMILES as an alternative to the graph in QSAR modelling of bee toxicity. Computational Biology and Chemistry, 31, 57-60. doi:10.1016/j.compbiol-chem.2007.01.003
66. 60 in organic solvents using optimal descriptors calculated with SMILES. Chemical Physics Letters, 441, 119-122. doi:10.1016/j.cplett.2007.04.094
67. Toropov, A. A., Toropova, A. P., Mukhamed-zhanova, D. V., & Gutman, I. (2005). Simplified molecular input line entry system (SMILES) as an alternative for constructing quantitative structureproperty relationships (QSPR). Indian Journal of Chemistry A, 44, 1545-1552.
68. Torrens, F. (2005). Partition of solvents and co-solvents of nanotubes: proteins and cyclopyranoses. In Caldwell, G.W., Atta-ur-Rahman, B.A. (Eds.), Frontiers in Drug Design and Discovery I, (pp. 231-268). Hilversum, Holland: Springer.
69. Tsuji, J. S., Maynard, A. D., Howard, P. C., James, J. T., Lam, C.-W., Warheit, D. B., & Santamaria, A. B. (2006). Research Strategies for Safety Evaluation of Nanomaterials, Part IV: Risk Assessment of Nanoparticles. Toxicological Sciences, 89(1), 42-50. doi:10.1093/toxsci/kfi339
70. Turabekova, M.A., Rasulev, B.F., & Dzhakhangirov, F.N. Salikhov, Sh.I. (2008). Aconitum and Delphinium alkaloids. "Drug-likeness" descriptors related to toxic mode of action. Environmental Toxicology and Pharmacology, 25, 310-320. doi:10.1016/j.etap.2007.10.035
71. Unofficial InChI FAQ. University of Cambridge, Cambridge, CB2 1EW (2011). Retrieved from http://wwmm.ch.cam.ac.uk/inchifaq/
72. Vidal, D., Thormann, M., & Pons, M. (2005). LINGO, an efficient holographic text based method to calculate biophysical properties and intermolecular similarities. Journal of Chemical Information and Modeling, 45(2), 386-393. doi:10.1021/ci0496797
73. Warheit, D. B., Borm, P. J. A., Hennes, C., & Lademann, J. (2007). Testing Strategies to Establish the Safety of Nanomaterials: Conclusions of an ECE-TOC Workshop. Inhalation Toxicology, 19(8), 631-643. doi:10.1080/08958370701353080
74. Weigend, F., Häser, M., Patzelt, H., & Ahlrichs, R. (1998). RI-MP2: optimized auxiliary basis sets and demonstration of efficiency. Chemical Physics Letters, 294(1-3), 143-152. doi:10.1016/S0009-2614(98)00862-8
75. Wendy Warr & Associates. (2011). Retrieved from http://www.warr.com/