Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector

Computational Biology and Chemistry

Volumn 31, Issue 2, 2007, Pages 127-128

  Toropov, Andrey A ^a   Leszczynska, Danuta ^a   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

Carbon nanotubes; Chiral vector; Predictive modeling

Indexed keywords

STATISTICAL METHODS; VECTORS; WATER;

CHIRAL VECTOR; OCTANOL WATER PARTITION COEFFICIENT; PREDICTIVE MODELING;

CARBON NANOTUBES;

EID: 34047114442     PISSN: 14769271     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.compbiolchem.2007.02.002     Document Type: Article

References (11)

1. Amidon G.L., and Anik S.T. Comparison of several molecular topological indexes with molecular surface area in aqueous solubility estimation. J. Pharm. Sci. 65 (1976) 801-808
2. Bonchev D., Balaban A.T., and Mekenyan O. Generalization of the graph center concept, and derived topological centric indexes. J. Chem. Inf. Comput. Sci. 20 (1980) 106-113
3. Hosoya H. Topological index as a sorting device for coding chemical structures. J. Chem. Doc. 12 (1972) 181-183
4. Netzeva T.I., and Schultz T.W. QSARs for the aquatic toxicity of aromatic aldehydes from Tetrahymena data. Chemosphere 61 (2005) 1632-1643
5. Ormsby J.L., and King B.T. Clar valence bond representation of π-bonding in carbon nanotubes. J. Org. Chem. 69 (2004) 4287-4291
6. Randic M., and Basak S.C. New descriptor for structure-property and structure-activity correlations. J. Chem. Inf. Comput. Sci. 41 (2001) 650-656
7. Rao C.N.R., Satishkumar B.C., Govindaraj A., and Nath M. Nanotubes. ChemPhysChem 2 (2001) 78-105
8. Sengupta C., Leonard J.T., and Roy K. Exploring QSAR of melatonin receptor ligand benzofuran derivatives using E-state index. Bioorg. Med. Chem. Lett. 14 (2004) 3435-3439
9. Torrens F. Partition of solvents and co-solvents of nanotubes: proteins and cyclopyranoses. In: Caldwell G.W., and Atta-ur-Rahman B.A. (Eds). Frontiers in Drug Design and Discovery I (2005), Springer, Bentham, Hilversum (Holland) 231-268
10. Wiener H. Correlation of heats of isomerization, and differences in heats of vaporization of isomers, among the paraffin hydrocarbons. J. Am. Chem. Soc. 69 (1947) 2636-2638
11. Wiener H. Relation of the physical properties of the isomeric alkanes to molecular structure. Surface tension, specific dispersion, and critical solution temperature in aniline. J. Phys. Chem. 52 (1948) 1082-1089