3D-Modelling and Prediction by Whim Descriptors. Part 7. Physico-Chemical Properties of Haloaromatics: Comparison Between Whim and Topological Descriptors

References

• Horvath , A. L. 1992 . Molecular Design: Chemical Structure Generation from the Properties of Pure Organic Compounds. , 1490 Amsterdam, , The Netherlands : Elsevier .
   Google Scholar
• Tosato , M. L. , Viganò , L. , Skagerberg , B. and Clementi , S. 1991 . A new strategy for ranking chemical hazards. Framework and application. . Environ. Sci. Technol. , 25 : 695 – 702 .
   Web of Science ®Google Scholar
• Tosato , M. L. , Chiorboli , C. , Piazza , R. , Passerini , L. , Pino , A. , Cruciani , G. and Clementi , S. 1992 . Application of chemometrics to the screening of hazardous chemicals. A case study. . Chemom. Intell. Lab. Syst. , 16 : 155 – 167 .
   Google Scholar
• Tosato , M. L. , Pino , A. , Passerini , L. , Marchini , S. , Viganò , L. and Hoglund , M. D. 1993 . Updating and validation of a Daphnia toxicity model for benzene derivatives. . Sci. Total Environ. Suppl. Part II , : 1479 – 1490 .
   Google Scholar
• Chiorboli , C. , Piazza , R. , Tosato , M. L. and Carassiti , V. 1993 . Atmospheric chemistry: Rate constants of the gas-phase reactions between haloalkanes of environmental interest and hydroxyl radicals. . Coord. Chem. Rev. , 125 : 241 – 250 .
   Web of Science ®Google Scholar
• Chiorboli , C. , Piazza , R. , Carassiti , V. , Passerini , L. , Pino , A. , Tosato , M. L. and Riganelli , D. 1996 . A model for the tropospheric persistency of hydrohaloalkanes. . Gazz. Chim. Ital. , 126 : 685 – 694 .
   Google Scholar
• Kier , B. L. and Hall , L. H. 1981 . Derivation and significance of valence molecular connectivity. . J. Pharm. Sci. , 70 ( 6 ) : 583 – 589 .
   PubMed Web of Science ®Google Scholar
• Basak , S. C. , Magnuson , V. R. , Niemi , G. J. , Regal , R. R. and Veith , G. D. 1987 . Topological indices: their nature, mutual relatedness, and applications. . Math. Modelling , 8 : 300 – 305 .
   Google Scholar
• Todeschini , R. , Lasagni , M. and Marengo , E. 1994 . New molecular descriptors for 2D and 3D structures. Theory. Part 1. . J. Chemometrics , 8 : 263 – 272 .
   Web of Science ®Google Scholar
• Todeschini , R. , Gramatica , P. , Provenzani , R. and Marengo , E. 1995 . Weig . Chemom. Intell. Lab. Syst. , 27 : 221 – 229 .
   Web of Science ®Google Scholar
• Todeschini , R. and Gramatica , P. 1997 . 3D-modelling and prediction by WHIM descriptors. Part 5. Theory development and chemical meaning of WHIM descriptors. . Quant. Struct.-Act. Relat. , 16 : 113 – 119 .
   Google Scholar
• Todeschini , R. , Vighi , M. , Provenzani , R. , Finizio , A. and Gramatica , P. 1996 . Modeling and prediction by using WHIM descriptors in QSAR studies: Toxicity of heterogeneous chemicals on a Daphnia magna., Part 3. . Chemosphere , 32 : 1527 – 1545 .
   Web of Science ®Google Scholar
• Todeschini , R. , Bettiol , C. , Giurin , G. , Gramatica , P. , Miana , P. and Argese , E. 1996 . Modeling and prediction by using WHIM descriptors in QSAR studies: submitochondrial particles (SMP) as toxicity biosensors of chlorophenols. Part 4. . Chemosphere , 33 : 71 – 79 .
   Web of Science ®Google Scholar
• Todeschini , R. and Gramatica , P. 1997 . 3D-modelling and prediction by WHIM descriptors. Part 6. Application of WHIM descriptors in QSAR studies. . Quant. Struct.-Act. Relat. , 16 : 120 – 125 .
   Google Scholar
• Todeschini , R. , Vighi , M. , Finizio , A. and Gramatica , P. 1997 . 3D-modelling and prediction by WHIM descriptors. Part 8. Toxicity and physico-chemical properties of environmental priority chemicals by 2D-TI and 3D-WHIM descriptors. . SAR QSAR Environ. Res. , 7 ( 1–4 ) : 173 – 193 .
   PubMedGoogle Scholar
• Basak , S. C. , Niemi , G. J. and Veith , G. D. 1991 . Predicting properties of molecules using graph invariants. . J. Math. Chem. , 7 : 243 – 272 .
   Web of Science ®Google Scholar
• Piazza , R. , Pino , A. , Marchini , S. , Passerini , L. , Chiorboli , C. and Tosato , M. L. 1995 . Modelling Physico-Chemical Properties of Halogenated Benzenes: QSAR Optimisation Through Variables Selection. . SAR QSAR Environ. Res. , 4 : 59 – 71 .
   PubMedGoogle Scholar
• “ EEC Council Regulation on the Evaluation and Control of Existing Chemicals ” . 793/93, Official Gazette of the EEC, L84: ANNEX III.
   Google Scholar
• “ EEC Council Regulation on the Evaluation and Control of Existing Chemicals ” . 793/93, Official Gazette of the EEC, L84: ANNEX I.
   Google Scholar
• 1987 . European Inventory of Existing Chemical Substances , Advance Ed. 1 – 8 . Luxemburg : Commission of European Communities, Official Publication of the European Community .
   Google Scholar
• Basak , S. C. 1990 . “ Pratical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology ” . In A Nonempirical approach to predicting molecular properties using graph-theoretic invariants. , Edited by: Karcher , W. and Devillers , J. 83 – 103 . Dordrecht, , The Netherlands : Kluwer Academic Publishers .
   Google Scholar
• Basak , S. C. , Harriss , D. K. and Magnuson , V. R. 1988 . USA : POLLY., Copyright of the University of Minnesota .
   Google Scholar
• 1995 . HyperChem , Sausalito, , CA, USA : Rel. 4 for Windows, Autodesk, Inc. .
   Google Scholar
• Todeschini , R. 1996 . WHIM-3D/QSAR-Software for the calculation of the WHIM descriptors , Italy : rel. 2.1 for Windows, Talete srl. Milan .
   Google Scholar
• 1995 . STATISTICA , Tulsa, , OK, USA : Rel.5.0 for Windows. StatSoft, Inc. .
   Google Scholar
• Leardi , R. , Boggia , R. and Terrile , M. 1992 . Genetic algorithms as a strategy for feature selection. . J. Chemometrics , 6 : 267 – 281 .
   Web of Science ®Google Scholar
• Todeschini , R. 1997 . Moby Digs-Software for Variable Subset Selection by Genetic Algorithms , Milan, , Italy : rel. 1.0 for Windows, Talete srl .
   Google Scholar