Modeling the Aqueous Solubility of Aliphatic Alcohols

References

• The term QSPR (quantitative structure-property relationship) was introduced in Sabljić, A. and Trinajstić, N. 1981. Quantitative structure-activity relationships: the role of topological indices. . Acta Pharm. , 31 189 – 214 .
   Google Scholar
• Sabljić , A. 1987 . On the prediction of soil sorption coefficients of organic pollutants from molecular structure: application of molecular topology model. . Environ. Sci. Technol. , 21 : 358 – 366 .
   PubMed Web of Science ®Google Scholar
• Sabljić , A. 1987 . “ Nonempirical modeling of environmental distribution and toxicity of major organic pollutants. ” . In QSAR in Environmental Toxicology-II , Edited by: Kaiser , K. L. E. 309 – 332 . Dordrecht : D. Reidel Publ. Co. .
   Google Scholar
• Sabljić , A. , Güsten , H. , Schönherr , J. and Riederer , M. 1990 . Modeling plant uptake of airborne organic chemicals. Plant cuticle/water partitioning and molecular connectivity. . Environ. Sci. Technol. , 24 : 1321 – 1326 .
   Web of Science ®Google Scholar
• Sabljić , A. 1990 . “ Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology ” . In Topological indices and environmental chemistry. , Edited by: Karcher , W. and Devillers , J. 61 – 82 . Dordrecht : Kluwer Academic Publ. .
   Google Scholar
• Basak , S. C. and Grunwald , G. D. 1994 . Molecular similarity and risk assessment: analog selection and property estimation using graph invariants. . SAR QSAR Environ. Res. , 2 : 289 – 307 .
   Google Scholar
• Finizio , A. , Sicbaldi , F. and Vighi , M. 1995 . Evaluation of molecular connectivity indices as a predicitve method of log Kow for different classes of chemicals. . SAR QSAR Environ. Res. , 3 : 71 – 80 .
   Google Scholar
• Amidon , G. L. , Yalkowsky , S. H. and Leung , S. 1974 . Solubility of nonelectrolytes in polar solvents II: Solubility of aliphatic alcohols in water. . J. Pharm. Sci. , 63 : 1858 – 1866 .
   PubMed Web of Science ®Google Scholar
• 1987 . Handbook of Chemistry and Physics , The 67th Edition Boca Raton, FL : CRC Press . third printing.
   Google Scholar
• Lučić , B. , Nikolić , S. , Trinajstić , N. , Jurić , A. and Mihalić , Z. 1995 . A structure-property study of the solubility of aliphatic alcohols in water. . Croat. Chem. Acta , 68 : 417 – 434 .
   Web of Science ®Google Scholar
• Hall , L. H. , Kier , L. B. and Murray , W. J. 1975 . Molecular connectivity II: relationship to water solubility and boiling point. . J. Pharm. Sci. , 64 : 1974 – 1977 .
   PubMed Web of Science ®Google Scholar
• Kier , L. B. and Hall , L. H. 1976 . Molecular Connectivity in Chemistry and Drug Research. , 151 – 153 . New York : Academic Press .
   Google Scholar
• Trinajstić , N. 1992 . “ Chemical Graph Theory. 2nd revised ed. ” . In Chemical Graphs , 25 – 39 . Boca Raton, FL : CRC Press . chapter 3
   Google Scholar
• Randič , M. 1975 . On characterization of molecular branching. . J. Amer. Chem. Soc. , 97 : 6609 – 6615 .
   Web of Science ®Google Scholar
• Kier , L. B. and Hall , L. H. 1986 . Molecular Connectivity in Structure-Analysis , 16 New York : Wiley .
   Google Scholar
• QSAR = quantitative structure-activity relationship.
   Google Scholar
• Kier , L. B. and Hall , L. H. 1976 . Molecular connectivity VII: specific treatment of heteroatoms. . J. Pharm. Sci. , 65 : 1806 – 1809 .
   PubMed Web of Science ®Google Scholar
• Hall , L. H. and Kier , L. B. 1991 . “ The molecular connectivity chi indexes and kapa shape indexes in structure-property modeling. ” . In Reviews in Computational Chemistry II , Edited by: Lipkovitz , K. B. and Boyd , D. B. 367 – 422 . New York : VCH .
   Google Scholar
• Estrada , E. 1995 . Edge adjacency relationships and a novel topological index related to molecular volume. . J. Chem. Inf. Comput. Sci. , 35 : 31 – 33 .
   Google Scholar
• Estrada , E. 1995 . Edge adjacency relationships in molecular graphs containing heteroatoms: a new topological index related to molecular volume. . J. Chem. Inf. Comput. Sci. , 35 : 701 – 707 .
   Google Scholar
• Cash , G. G. 1995 . Correlation of physicochemical properties of alkylphenols with their graph-theoretical ϵ parameter. . Chemosphere , 31 : 4307 – 4315 .
   PubMedGoogle Scholar
• Pogliani , L. 1996 . A strategy for molecular modeling of a physicochemical property using a linear combination of connectivity indexes. . Croat. Chem. Acta , 69 : 95 – 109 .
   Web of Science ®Google Scholar
• Randić , M. 1991 . Orthogonal molecular descriptors. . New J. Chem. , 15 : 517 – 525 .
   Web of Science ®Google Scholar
• Lučić , B. , Nikolić , S. , Trinajstić , N. and Juretić , D. 1995 . The structure-property models can be improved using the orthogonalized descriptors. . J. Chem. Inf. Comput. Sci. , 35 : 532 – 538 .
   Google Scholar
• Lučić , B. , Nikolić , S. , Trinajstić , N. , Juretić , D. and Jurić , A. 1995 . A novel QSPR approach to physicochemical properties of the α-amino acids. . Croat. Chem. Acta , 68 : 435 – 450 .
   Web of Science ®Google Scholar
• Kier , L. B. , Murray , W. J. , Randić , M. and Hall , L. H. 1976 . Molecular connectivity V: connectivity series concept applied to density. . J. Pharm. Sci. , 65 : 1226 – 1230 .
   PubMed Web of Science ®Google Scholar
• Hermann , R. B. 1972 . The theory of hydrophobic bonding. II. The correlation of hydrocarbon solubility in water with solvent cavity surface area. . J. Phys. Chem. , 76 : 2754 – 2759 .
   Web of Science ®Google Scholar