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Original Articles

Evaluation of empirical versus non-empirical descriptors

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Pages 525-540 | Published online: 29 Oct 2010

References

  • 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 .
  • Kier , L.B. and Hall , L.H. 1976 . Molecular Connectivity in Chemistry and Drug Research , Vol. 14 , 257 New York : Academic Press .
  • Murray , W.J. , Hall , L.H. and Kier , L.B. 1979 . “Molecular connectivity III: relationship to partition coefficients” . J. Pharm. Sci. , 64 : 1978 – 1981 .
  • Hall , L.H. and Kier , L.B. 1984 . “Molecular connectivity of phenols and their toxicity to fish” . Bull. Environ. Contam. Toxicol. , 32 : 354 – 362 .
  • Kier , L.B. and Hall , L.H. 1990 . “The molecular connectivity of non-sigma electrons” . Rep. Mol. Theory , 1 : 121 – 125 .
  • Kier , L.B. and Hall , L.H. 1991 . “A differential molecular connectivity index” . Quant. Struct.- Act. Relat. , 10 : 134 – 140 .
  • Hall , L.H. and Stewart , D. 1994 . “Response surface analysis of bioconcentration by chlorinated organics using molecular connectivity” . SAR QSAR Environ. Res. , 2 : 181 – 191 .
  • Kier , L.B. and Hall , L.H. 1999 . “The E-state in database analysis: the PCBs as an example” . Il Farm. , 54 : 346 – 353 .
  • Gough , J.D. and Hall , L.H. 1999 . “Modeling the toxicity of amide herbicides using the electrotopological state” . Environ. Toxicol. Chem. , 18 : 1069 – 1075 .
  • Kier , L.B. and Hall , L.H. 1999 . Molecular Structure Description. The Electrotopological State , 245 San Diego : Academic Press .
  • Koch , R. 1983 . “Molecular connectivity index for assessing ecotoxicological behaviour of organic compounds” . Toxicol. Environ. Chem. , 6 : 87 – 96 .
  • Bahnick , D.A. and Doucette , W.J. 1988 . “Use of molecular connectivity indices to estimate soil sorption coefficients for organic chemicals” . Chemosphere , 17 : 1703 – 1715 .
  • Nirmalakhandan , N.N. and Speece , R.E. 1989 . “Prediction of aqueous solubility of organic chemicals based on molecular structure. 2. Application to PNAs, PCBs, PCDDs, etc.” . Environ. Sci. Technol. , 23 : 708 – 713 .
  • Hong , H. , Wang , L. and Han , S. 1996 . “Prediction adsorption coefficients (K oc) for aromatic compounds by HPLC retention factors (k ′)” . Chemosphere , 32 : 343 – 351 .
  • Pogliani , L. 1996 . “Modelling with special descriptors derived from a medium-sized set of connectivity indices” . J. Phys. Chem. , 100 : 18065 – 18077 .
  • Pogliani , L. 1996 . “Modeling purines and pyrimidines with the linear combination of connectivity indices-molecular connectivity LCCI-MC method” . J. Chem. Inf. Comput. Sci. , 36 : 1082 – 1091 .
  • Dowdy , D.L. and McKone , E.T. 1997 . “Predicting plant uptake of organic chemicals from soil or air using octanol/water and octanol/air partition ratios and molecular connectivity index” . Environ. Toxicol. Chem. , 16 : 2448 – 2456 .
  • Landrum , P.F. , Fisher , S.W. , Heang , H. and Hickey , J. 1999 . “Hazard evaluation of ten organophosphorus insecticides against the midge, Chironomus riparius via QSAR” . SAR QSAR Environ. Res. , 10 : 423 – 450 .
  • Thomsen , M. , Carlsen , L. and Hvidt , S. 2001 . “Solubilities and surface activities of phthalates investigated by surface tension measurements” . Environ. Toxicol. Chem. , 20 : 127 – 132 .
  • Bersuker , I.B. and Dimoglo , A.S. 1991 . “The electron-topological approach to the QSAR problem” . In Reviews of Computational Chemistry , Edited by: Boyd , D. and Lipkowitz , K. Vol. 2 , 423 – 460 . New York : VCH Publishers .
  • Storr-Hansen , E. , Cleemann , M. , Cederberg , T. and Jansson , B. 1992 . “Selective retention of non- ortho substituted coplanar chlorinated biphenyl congeners on adsorbents for column chromatography” . Chemosphere , 24 : 323 – 333 .
  • Van der Burght , A.S.A.M. , Tysklind , M. , Andersson , P.L. , Horbach , G.J. and van der Berg , M. 2000 . “Structure dependent induction of CYP1A by polyhlorinated biphenyls in hepatocytes of male castrated pigs” . Chemosphere , 41 : 1697 – 1708 .
  • Hypercube Inc. 1995 . Hyperchem 4.5 for SGI Gainsville, FL , , USA
  • Hall Associates Consulting . 1999 . Molconn-Z 3.50 Quincy, MA , , USA
  • Thomsen , M. , Rasmussen , A.G. and Carlsen , L. 1999 . “SAR/QSAR approaches to solubility, partitioning and sorption of phthalates” . Chemosphere , 38 : 2613 – 2624 .
  • Mackay , D. , Shiu , W.Y. and Ma , K.C. 1992 . Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals Monoaromatic Hydrocarbons, Chlorobenzenes, and PCBs , Vol. 1 , 697 London : Lewis Publishers .
  • Hansen , B.G. , Paya-Perez , A.B. , Rahman , M. and Larsen , B.R. 1999 . “QSAR's for K ow and K oc of PCB congeners: a critical examination of data, assumptions and statistical approaches” . Chemosphere , 39 : 2209 – 2228 .
  • CAMO ASA . 1998 . The Unscrambler 7.01 Oslo , , Norway
  • SPSS Inc. 1996 . Systat 6.0 for Windows Chicago , , USA

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