Skip to main content
NCBI home page
Environmental Health Perspectives logoLink to Environmental Health Perspectives
. 2003 Aug;111(10):1376–1390. doi: 10.1289/ehp.5759

Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances.

Mark T D Cronin 1, John D Walker 1, Joanna S Jaworska 1, Michael H I Comber 1, Christopher D Watts 1, Andrew P Worth 1
PMCID: PMC1241621  PMID: 12896861

Abstract

This article is a review of the use, by regulatory agencies and authorities, of quantitative structure-activity relationships (QSARs) to predict ecologic effects and environmental fate of chemicals. For many years, the U.S. Environmental Protection Agency has been the most prominent regulatory agency using QSARs to predict the ecologic effects and environmental fate of chemicals. However, as increasing numbers of standard QSAR methods are developed and validated to predict ecologic effects and environmental fate of chemicals, it is anticipated that more regulatory agencies and authorities will find them to be acceptable alternatives to chemical testing.

Full Text

The Full Text of this article is available as a PDF (331.2 KB).

Selected References

These references are in PubMed. This may not be the complete list of references from this article.

  1. Bodor N., Huang M. J. An extended version of a novel method for the estimation of partition coefficients. J Pharm Sci. 1992 Mar;81(3):272–281. doi: 10.1002/jps.2600810317. [DOI] [PubMed] [Google Scholar]
  2. Buchwald P., Bodor N. Octanol-water partition: searching for predictive models. Curr Med Chem. 1998 Oct;5(5):353–380. [PubMed] [Google Scholar]
  3. Dimitrov S. D., Mekenyan O. G., Walker J. D. Non-linear modeling of bioconcentration using partition coefficients for narcotic chemicals. SAR QSAR Environ Res. 2002 Mar;13(1):177–184. doi: 10.1080/10629360290002299. [DOI] [PubMed] [Google Scholar]
  4. Gombar V. K. Reliable assessment of logP of compounds of pharmaceutical relevance. SAR QSAR Environ Res. 1999;10(4):371–380. doi: 10.1080/10629369908039105. [DOI] [PubMed] [Google Scholar]
  5. Gramatica P., Consolaro F., Pozzi S. QSAR approach to POPs screening for atmospheric persistence. Chemosphere. 2001 May-Jun;43(4-7):655–664. doi: 10.1016/s0045-6535(00)00418-5. [DOI] [PubMed] [Google Scholar]
  6. Gramatica P., Corradi M., Consonni V. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere. 2000 Sep;41(5):763–777. doi: 10.1016/s0045-6535(99)00463-4. [DOI] [PubMed] [Google Scholar]
  7. Heidorn Christian J. A., Rasmussen Kirsten, Hansen Bjørn G., Nørager Ole, Allanou Remi, Seynaeve René, Scheer Stefan, Kappes Dag, Bernasconi Roberta. IUCLID: an information management tool for existing chemicals and biocides. J Chem Inf Comput Sci. 2003 May-Jun;43(3):779–786. doi: 10.1021/ci0202786. [DOI] [PubMed] [Google Scholar]
  8. Hong Huixiao, Tong Weida, Fang Hong, Shi Leming, Xie Qian, Wu Jie, Perkins Roger, Walker John D., Branham William, Sheehan Daniel M. Prediction of estrogen receptor binding for 58,000 chemicals using an integrated system of a tree-based model with structural alerts. Environ Health Perspect. 2002 Jan;110(1):29–36. doi: 10.1289/ehp.0211029. [DOI] [PMC free article] [PubMed] [Google Scholar]
  9. Jaworska J., Dimitrov S., Nikolova N., Mekenyan O. Probabilistic assessment of biodegradability based on metabolic pathways: catabol system. SAR QSAR Environ Res. 2002 Mar;13(2):307–323. doi: 10.1080/10629360290002794. [DOI] [PubMed] [Google Scholar]
  10. Klopman G., Rosenkranz H. Structure-activity relations: maximizing the usefulness of mutagenicity and carcinogenicity databases. Environ Health Perspect. 1991 Dec;96:67–75. doi: 10.1289/ehp.919667. [DOI] [PMC free article] [PubMed] [Google Scholar]
  11. Lange A. W., Vormann K. Experiences with the application of QSAR in the routine of the notification procedure. SAR QSAR Environ Res. 1995;3(3):171–177. doi: 10.1080/10629369508234002. [DOI] [PubMed] [Google Scholar]
  12. MacDonald D., Breton R., Sutcliffe R., Walker J. Uses and limitations of quantitative structure-activity relationships (QSARs) to categorize substances on the Canadian domestic substance list as persistent and/or bioaccumulative, and inherently toxic to non-human organisms. SAR QSAR Environ Res. 2002 Mar;13(1):43–55. doi: 10.1080/10629360290002082. [DOI] [PubMed] [Google Scholar]
  13. Mekenya O., Kamenska V., Serafimova R., Poellinger L., Brouwer A., Walker J. Development and validation of an average mammalian estrogen receptor-based QSAR model. SAR QSAR Environ Res. 2002 Oct;13(6):579–595. doi: 10.1080/1062936021000020044. [DOI] [PubMed] [Google Scholar]
  14. Raymond J. W., Rogers T. N., Shonnard D. R., Kline A. A. A review of structure-based biodegradation estimation methods. J Hazard Mater. 2001 Jun 29;84(2-3):189–215. doi: 10.1016/s0304-3894(01)00207-2. [DOI] [PubMed] [Google Scholar]
  15. Russom C. L., Anderson E. B., Greenwood B. E., Pilli A. ASTER: an integration of the AQUIRE data base and the QSAR system for use in ecological risk assessments. Sci Total Environ. 1991 Dec;109-110:667–670. doi: 10.1016/0048-9697(91)90219-5. [DOI] [PubMed] [Google Scholar]
  16. Sasaki Y., Kubodera H., Matuszaki T., Umeyama H. Prediction of octanol/water partition coefficients using parameters derived from molecular structures. J Pharmacobiodyn. 1991 Apr;14(4):207–214. doi: 10.1248/bpb1978.14.207. [DOI] [PubMed] [Google Scholar]
  17. Serafimova R., Walker J., Mekenyan O. Androgen receptor binding affinity of pesticide "active" formulation ingredients. QSAR evaluation by COREPA method. SAR QSAR Environ Res. 2002 Mar;13(1):127–134. doi: 10.1080/10629360290002091. [DOI] [PubMed] [Google Scholar]
  18. Shi L. M., Fang H., Tong W., Wu J., Perkins R., Blair R. M., Branham W. S., Dial S. L., Moland C. L., Sheehan D. M. QSAR models using a large diverse set of estrogens. J Chem Inf Comput Sci. 2001 Jan-Feb;41(1):186–195. doi: 10.1021/ci000066d. [DOI] [PubMed] [Google Scholar]
  19. Shi L., Tong W., Fang H., Xie Q., Hong H., Perkins R., Wu J., Tu M., Blair R. M., Branham W. S. An integrated "4-phase" approach for setting endocrine disruption screening priorities--phase I and II predictions of estrogen receptor binding affinity. SAR QSAR Environ Res. 2002 Mar;13(1):69–88. doi: 10.1080/10629360290002235. [DOI] [PubMed] [Google Scholar]
  20. Verhaar H. J., Solbé J., Speksnijder J., van Leeuwen C. J., Hermens J. L. Classifying environmental pollutants: Part 3. External validation of the classification system. Chemosphere. 2000 Apr;40(8):875–883. doi: 10.1016/s0045-6535(99)00317-3. [DOI] [PubMed] [Google Scholar]
  21. Verhaar H. J., van Leeuwen C. J., Bol J., Hermens J. L. Application of QSARs in risk management of existing chemicals. SAR QSAR Environ Res. 1994;2(1-2):39–58. doi: 10.1080/10629369408028839. [DOI] [PubMed] [Google Scholar]
  22. Vighi M., Gramatica P., Consolaro F., Todeschini R. QSAR and chemometric approaches for setting water quality objectives for dangerous chemicals. Ecotoxicol Environ Saf. 2001 Jul;49(3):206–220. doi: 10.1006/eesa.2001.2064. [DOI] [PubMed] [Google Scholar]
  23. Walker J. D., Carlsen L., Hulzebos E., Simon-Hettich B. Global government applications of analogues, SARs and QSARs to predict aquatic toxicity, chemical or physical properties, environmental fate parameters and health effects of organic chemicals. SAR QSAR Environ Res. 2002 Oct;13(6):607–616. doi: 10.1080/1062936021000020062. [DOI] [PubMed] [Google Scholar]
  24. Walker J. D. Chemical selection by the Interagency Testing Committee: use of computerized substructure searching to identify chemical groups for health effects, chemical fate and ecological effects testing. Sci Total Environ. 1991 Dec;109-110:691–700. doi: 10.1016/0048-9697(91)90223-2. [DOI] [PubMed] [Google Scholar]
  25. Waller C. L., Oprea T. I., Chae K., Park H. K., Korach K. S., Laws S. C., Wiese T. E., Kelce W. R., Gray L. E., Jr Ligand-based identification of environmental estrogens. Chem Res Toxicol. 1996 Dec;9(8):1240–1248. doi: 10.1021/tx960054f. [DOI] [PubMed] [Google Scholar]
  26. Zeeman M., Auer C. M., Clements R. G., Nabholz J. V., Boethling R. S. U.S. EPA regulatory perspectives on the use of QSAR for new and existing chemical evaluations. SAR QSAR Environ Res. 1995;3(3):179–201. doi: 10.1080/10629369508234003. [DOI] [PubMed] [Google Scholar]

Articles from Environmental Health Perspectives are provided here courtesy of National Institute of Environmental Health Sciences

RESOURCES