TIMES-SS--a promising tool for the assessment of skin sensitization hazard. A characterization with respect to the OECD validation principles for (Q)SARs and an external evaluation for predictivity.
作者： Grace Patlewicz , Sabcho D. Dimitrov , Lawrence K. Low , Petra S. Kern , Gergana D. Dimitrova
DOI: 10.1016/J.YRTPH.2007.03.003
关键词:
摘要: The TImes MEtabolism Simulator platform used for predicting Skin Sensitization (TIMES-SS) is a hybrid expert system that was developed at Bourgas University using funding and data from Consortium comprising industry regulators. model with the aim of minimizing animal testing to be scientifically valid in accordance OECD principles (Q)SAR validation. TIMES-SS encodes structure-toxicity structure-skin metabolism relationships through number transformations, some which are underpinned by mechanistic 3D QSARs. Here, we describe extent five met particular results an external evaluation exercise recently carried out. As part this exercise, were generated 40 new chemicals murine local lymph node assay (LLNA) then compared predictions made TIMES-SS. promising overall good concordance (83%) between experimental predicted values. Further these highlighted certain inconsistencies rationalized consideration reaction chemistry sensitization. Improvements proposed where appropriate. tool aid skin sensitization hazard under legislative programs such as REACH.
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