PMID- 24785905
OWN - NLM
STAT- MEDLINE
DCOM- 20150116
LR  - 20140602
IS  - 1029-046X (Electronic)
IS  - 1026-776X (Linking)
VI  - 25
IP  - 5
DP  - 2014
TI  - TIMES-SS--recent refinements resulting from an industrial skin sensitisation 
      consortium.
PG  - 367-91
LID - 10.1080/1062936X.2014.900520 [doi]
AB  - The TImes MEtabolism Simulator platform for predicting Skin Sensitisation 
      (TIMES-SS) is a hybrid expert system, first developed at Bourgas University using 
      funding and data from a consortium of industry and regulators. TIMES-SS encodes 
      structure-toxicity and structure-skin metabolism relationships through a number 
      of transformations, some of which are underpinned by mechanistic 3D QSARs. The 
      model estimates semi-quantitative skin sensitisation potency classes and has been 
      developed with the aim of minimising animal testing, and also to be 
      scientifically valid in accordance with the OECD principles for (Q)SAR 
      validation. In 2007 an external validation exercise was undertaken to fully 
      address these principles. In 2010, a new industry consortium was established to 
      coordinate research efforts in three specific areas: refinement of abiotic 
      reactions in the skin (namely autoxidation) in the skin, refinement of the manner 
      in which chemical reactivity was captured in terms of structure-toxicity rules 
      (inclusion of alert reliability parameters) and defining the domain based on the 
      underlying experimental data (study of discrepancies between local lymph node 
      assay Local Lymph Node Assay (LLNA) and Guinea Pig Maximisation Test (GPMT)). The 
      present paper summarises the progress of these activities and explains how the 
      insights derived have been translated into refinements, resulting in increased 
      confidence and transparency in the robustness of the TIMES-SS predictions.
FAU - Patlewicz, G
AU  - Patlewicz G
AD  - a DuPont Haskell Global Centers for Health and Environmental Sciences , Newark DE 
      , USA.
FAU - Kuseva, C
AU  - Kuseva C
FAU - Mehmed, A
AU  - Mehmed A
FAU - Popova, Y
AU  - Popova Y
FAU - Dimitrova, G
AU  - Dimitrova G
FAU - Ellis, G
AU  - Ellis G
FAU - Hunziker, R
AU  - Hunziker R
FAU - Kern, P
AU  - Kern P
FAU - Low, L
AU  - Low L
FAU - Ringeissen, S
AU  - Ringeissen S
FAU - Roberts, D W
AU  - Roberts DW
FAU - Mekenyan, O
AU  - Mekenyan O
LA  - eng
PT  - Journal Article
DEP - 20140501
PL  - England
TA  - SAR QSAR Environ Res
JT  - SAR and QSAR in environmental research
JID - 9440156
SB  - IM
MH  - Animal Testing Alternatives/*methods
MH  - Animals
MH  - Dermatitis, Contact/*metabolism
MH  - Expert Systems
MH  - Guinea Pigs
MH  - Local Lymph Node Assay
MH  - *Quantitative Structure-Activity Relationship
MH  - Risk Assessment/methods
MH  - Skin/*metabolism
MH  - Skin Tests
OTO - NOTNLM
OT  - (Q)SAR
OT  - TIMES-SS
OT  - expert system
OT  - skin sensitisation
EDAT- 2014/05/03 06:00
MHDA- 2015/01/17 06:00
CRDT- 2014/05/03 06:00
PHST- 2014/05/03 06:00 [entrez]
PHST- 2014/05/03 06:00 [pubmed]
PHST- 2015/01/17 06:00 [medline]
AID - 10.1080/1062936X.2014.900520 [doi]
PST - ppublish
SO  - SAR QSAR Environ Res. 2014;25(5):367-91. doi: 10.1080/1062936X.2014.900520. Epub 
      2014 May 1.