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Last Updated: December 6, 2007
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  1. Roberts, D.W., Aptula, A.O. & Patlewicz, G. (2007). Electrophilic Chemistry Related to Skin Sensitization. Reaction Mechanistic Applicability Domain Classification for a Published Data Set of 106 Chemicals Tested in the Mouse Local Lymph Node. Chem. Res. Toxicol. 20(1), 44-60.
  2. Dimitrov, S., Low, L., Patlewicz, G., Kern, P.S., Dimitrova, G.D., Comber, M.H., Phillips, R.D., Niemela, J., Bailey, P.T. & Mekenyan, O.G. (2005) Skin sensitization: Modelling based on skin metabolism simulation. Int. J. Toxicol. 24(4), 189-204.
  3. Roberts, D.W., Aptula, A.O. & Patlewicz, G. (2006). Mechanistic Applicability Domains for Non-Animal Based Prediction of Toxicological Endpoints. QSAR Analysis of the Schiff Base Applicability Domain for Skin Sensitization. Chem. Res. Toxicol. 19(9), 1228-1233.
  4. Franke, R., Gruska, A., Giuliani, A. & Benigni. R. (2001) Prediction of rodent carcinogenicity of aromatic amines: a quantitative structure-activity relationships model. Carcinogenesis. 22(9), 1561-1571.
  5. Benigni, R., Passerini, L. (2002) Carcinogenicity of the aromatic amines: from structure-activity relationships to mechanisms of action and risk assessment. Mutat. Res. 511(3), 191-206.
  6. Benigni, R., Netzeva, T.I., Benfenati, E., Bossa, C., Franke, R., Helma, C., Hulzebos, E., Marchant, C., Richard, A., Woo, Y.T., Yang, C. (2007). The Expanding Role of Predictive Toxicology: An Update on the (Q)SAR Models for Mutagens and Carcinogens. J. Environ. Sci. Health C Environ. Carcinogen. Ecotoxicol. Rev. 25(1), 53-97.
  7. Hansch, C., Maloney, P.P., Fujita, T. & Muir, R.M. (1962) Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients. Nature. 194, 178-180.
  8. Hansch, C., Muir, R.M., Fujita, T., Maloney, P.P., Geiger, F., Streich, M. (1963) The Correlation of Biological Activity of Plant Growth Regulators and Chloromycetin Derivatives with Hammett Constants and Partition Coefficients. J. Am. Chem. Soc. 85, 2817-2824.
  9. Fedorowicz, A., Zheng, L., Singh, H. & Demchuk, E. (2004) Structure-Activity Models for Contact Sensitisation. Int. J. Mol. Sci. 5, 56-66.
  10. Li, Y., Tseng, Y.J., Pan, D., Liu, J., Kern, P.S., Gerberick, G.F. & Hopfinger, A.J. (2007). 4D-Fingerprint Categorical QSAR Models for skin sensitisation based on the classification of Local Lymph Node assay measures. Chem. Res. Toxicol. 20(1), 114-128.
  11. Miller, M.D., Yourtee, D.M., Glaros, A.G., Chappelow, C.C., Eick, J.D. & Holder, A.J. (2005) Quantum Mechanical Structure-Activity Relationship Analyses for Skin Sensitisation. J. Chem. Inf. Modeling. 45, 924-929.
  12. European Chemicals Bureau
  13. Liu, H., Papa, E., Gramatica, P. (2006). QSAR prediction of estrogen activity for a large set of diverse chemicals under the guidance of OECD principles. Chem. Res. Toxicol. 19(11), 1540-1548.
  14. Pavan, M., Netzeva, T.I. & Worth, A.P. (2006). Validation of a QSAR model for acute toxicity. SAR QSAR Environ. Res., 17(2): 147-171.
  15. Saliner, A.G., Netzeva, T.I., Worth, A.P. (2006). Prediction of estrogenicity: validation of a classification model. SAR QSAR Environ. Res. 17(2), 195-223.
  16. Netzeva, T.I., Worth, A.P. Aldenberg, T., Benigni, R., Cronin, M.T.D., Gramatica, P., Jaworska, J.S., Kahn, S., Klopman, G., Marchant, C.A., Myatt, G., Nikolova-Jeliazkova, N., Patlewicz, G.Y., Perkins, R., Roberts, D.W., Schultz, T.W., Stanton, D.T., van de Sandt, J.J.M., Tong, W., Veith, G. & Yang, C. (2005) Current Status of Methods for Defining the Applicability Domain of (Quantitative) Structure-Activity Relationships. The Report and Recommendations of ECVAM Workshop 52. Altern. Lab. Anim. 33, 155-173.
  17. Nikolova-Jeliazkova, N. & Jaworska, J. (2005) An approach to determining applicability domains for QSAR group contribution models: an analysis of SRC KOWWIN. Altern. Lab. Anim. 33(5), 461-470.
  18. Dimitrov, S., Dimitrova, G., Pavlov, T., Dimitrova, N., Patlewicz, G., Niemela, J. & Mekenyan, O. (2005) A stepwise approach for defining the applicability domain of SAR and QSAR models. J. Chem. Inf. Modeling 45(4), 839-849.
  19. Roberts, D.W., Aptula, A.O., Patlewicz, G. & Pease, C. (2007). Chemical Reactivity Indices and Mechanism-based read across for non-animal based assessment of skin sensitization potential. J. Appl. Toxicol. in press.
  20. Leadscope, Inc.
  21. Distributed Structure-Searchable Toxicity (DSSTox) Database Network
  22. Patlewicz, G., Aptula, A.O., Roberts, D.W. & Uriarte, E. (2007). A mini review of available (Q)SARs and Expert systems for skin sensitisation. QSAR & Comb. Sci. in press.