27
Views
7
CrossRef citations to date
0
Altmetric
Original Articles

Applicability of the Free Energies of Solvation for the Prediction of Ecotoxicity: Study of Chlorophenols

, , , &
Pages 163-181 | Received 04 Apr 1996, Accepted 07 Oct 1996, Published online: 24 Sep 2006

References

  • Hart , J. W. 1991 . “ The use of data estimation methods by regulatory authorities ” . In QSAR in Environmental Toxicology , Edited by: Hermens , J. L. M. and Opperhuizen , A. 629 Amsterdam : Elsevier .
  • Schüürmann , G. and Marsmann , M. 1991 . QSARs in the chemical ondustry: Need, scope and current limitations . Sci. Total. Environ. , 109–110 : 671 – 675 .
  • Environmental Health Criteria . 1987 . Pentachlorophenol , 71 Geneva : World Health organization .
  • Environmental Health Criteria . 1989 . Chlorophenols Other Than Pentachlorophenol , 71 Geneva : World Health organization .
  • Exon , J. H. 1984 . A review of chlorinated phenols. . Vet. Hum. Toxicol. , 26 : 508 – 520 .
  • Ahlborg , U. G. and Thunberg , T. M. 1980 . Chlorinated phenols: Occurence, toxicity, metabolism and environmental impact. . Crit. Rev. Toxic. , 7 : 1 – 35 .
  • Briens , F. , Bureau , R. , Rault , S. and Robba , M. 1994 . Comparative molecular field analysis of chlorophenols. Application in ecotoxicology. . SAR QSAR Environ. Res. , 2 : 147 – 154 .
  • Briens , F. , Bureau , R. , Rault , S. and Robba , M. 1995 . Applicability of CoMFA in ecotoxicology: A critical study on chlorophenols. . Ecotoxicol. Environ. Saf. , 31 : 37 – 48 .
  • Leo , A. , Hansch , C. and Elkins , D. 1971 . partition coefficients and their uses . Chem. Rev. , 71 : 525 – 616 .
  • Venable , R. M. , Zhang , Y. , Hardy , B. J. and Pastor , R. W. 1993 . Molecular dynamics simulations of a lipid bilayer and of hexadecane; An investigation of membrane fluidity. . Sciences , 262 : 223
  • AMSOL Version 5.4 606 QCPE program n°
  • Cramer , C. J. and Truhlar , D. G. 1992 . AM1-SM2 and PM2-SM3 parameterized SCF solvation models for free energies in aqueous solution. . J. Comp.-Aided Mol. Des. , 6 : 629 – 666 .
  • Giesen , D. J. , Storer , J. W. , Cramer , C. J. and Truhlar , D. G. 1995 . General semiempirical quantum mechanical solvation model for non polar solvation free energies. n-Hexadecane. . J. Am. Chem. Soc , 117 : 1057 – 1068 .
  • Ribo , J. M. and Kaiser , K. L. E. 1983 . Effects of selected chemicals to photoluminescent bacteria and their correlations with acute and sublethal effects on other organisms. . Chemosphere , 12 : 1421 – 1442 .
  • Liu , D. , Thomson , K. and Kaiser , K. L. E. 1982 . Quantitative structure-toxicity relationship of halogenated phenols on bacteria. . Bull. Environ. Contam. Toxicol , 29 : 130 – 136 .
  • Beltrame , P. , Beltame , P. L. and Cartini , P. 1984 . Inhibiting action of chloro-and nitrophenols on biodegration of phenol: A structure toxicity relationship. . Chemosphere , 13 : 3 – 9 .
  • Devillers , J. and Chambon , P. 1986 . Toxicité aigue des chlorophénols sur . Daphnia magna et Brachydanio rerio. J. Fr. Hydrol , 17 : 111 – 120 .
  • Devillers , J. and Chambon , P. 1986 . Acute toxicity and QSAR on . Daphnia magna. Bull. Environ. Contam. Toxicol. , 37 : 599 – 605 .
  • UNICHEM version 3.0 , CRAY Research, Inc. .
  • Singh , U. C. , Weiner , P. K. , Cadwell , J. W. and Lollman , P. A. , eds. 1995 . AMBER (Version 3.11) , San Francisco : University of California .
  • Weiner , S. J. , Kollman , P. A. , Case , D. A. , Singh , U. C. , Ghio , C. , Alagona , G. , Profeta , S. and Weiner , P. 1984 . A new force field for molecular mechanical simulation of nucleic acids and proteins. . J. Am. Chem. Soc. , 106 : 765 – 784 .
  • Wold , S. , Martens , H. and Wold , H. The Multivariate Calibration Problem in Chemistry Solved by the PLS Method . Proc. Conf. Matrix. Pencils. Lectures Notes in Mathematics . pp. 286 Heidelberg : Springer Verlag .
  • Tomasi , J. and Persico , M. 1994 . Molecular interactions in solution: An overview of methods based on continuous distributions of the solvent. . Chem. Rev. , 94 : 2027 – 2094 .
  • Truhlar , D. G. and Cramer , C. J. 1991 . General parameterized SCF model for free energies of solvation in aqueous solution. . J. Am. Chem. Soc. , 113 : 8305 – 8311 .
  • Tenenhaus , M. 1995 . A partial least square approach to multiple regression, rebundancy analysis and canonical analysis. . Cahier de Recherche, Groupe HEC , 550 : 8 – 9 .
  • Karelson , M. , Lobanov , V. S. and Katritzky , A. R. 1996 . Quantum-chemical descriptors in QSAR/QSPR studies. . Chem. Rev. , 96 : 1027 – 1043 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.