PMID- 29676182
OWN - NLM
STAT- MEDLINE
DCOM- 20180924
LR  - 20230928
IS  - 1029-046X (Electronic)
IS  - 1062-936X (Print)
IS  - 1026-776X (Linking)
VI  - 29
IP  - 6
DP  - 2018 Jun
TI  - An evaluation of selected (Q)SARs/expert systems for predicting skin 
      sensitisation potential.
PG  - 439-468
LID - 10.1080/1062936X.2018.1455223 [doi]
AB  - Predictive testing to characterise substances for their skin sensitisation 
      potential has historically been based on animal models such as the Local Lymph 
      Node Assay (LLNA) and the Guinea Pig Maximisation Test (GPMT). In recent years, 
      EU regulations, have provided a strong incentive to develop non-animal 
      alternatives, such as expert systems software. Here we selected three different 
      types of expert systems: VEGA (statistical), Derek Nexus (knowledge-based) and 
      TIMES-SS (hybrid), and evaluated their performance using two large sets of animal 
      data: one set of 1249 substances from eChemportal and a second set of 515 
      substances from NICEATM. A model was considered successful at predicting skin 
      sensitisation potential if it had at least the same balanced accuracy as the LLNA 
      and the GPMT had in predicting the other outcomes, which ranged from 79% to 86%. 
      We found that the highest balanced accuracy of any of the expert systems 
      evaluated was 65% when making global predictions. For substances within the 
      domain of TIMES-SS, however, balanced accuracies for the two datasets were found 
      to be 79% and 82%. In those cases where a chemical was within the TIMES-SS 
      domain, the TIMES-SS skin sensitisation hazard prediction had the same confidence 
      as the result from LLNA or GPMT.
FAU - Fitzpatrick, J M
AU  - Fitzpatrick JM
AUID- ORCID: 0000-0002-5401-9706
AD  - a National Center for Computational Toxicology (NCCT) , US Environmental 
      Protection Agency (US EPA), Research Triangle Park (RTP) , North Carolina , USA.
FAU - Roberts, D W
AU  - Roberts DW
AUID- ORCID: 0000-0001-6112-5868
AD  - b School of Pharmacy , Liverpool John Moores University , Liverpool , UK.
FAU - Patlewicz, G
AU  - Patlewicz G
AUID- ORCID: 0000-0003-3863-9689
AD  - a National Center for Computational Toxicology (NCCT) , US Environmental 
      Protection Agency (US EPA), Research Triangle Park (RTP) , North Carolina , USA.
LA  - eng
GR  - EPA999999/Intramural EPA/United States
PT  - Comparative Study
PT  - Journal Article
DEP - 20180420
PL  - England
TA  - SAR QSAR Environ Res
JT  - SAR and QSAR in environmental research
JID - 9440156
SB  - IM
MH  - Animal Testing Alternatives
MH  - Animals
MH  - Dermatitis, Allergic Contact/*physiopathology
MH  - Expert Systems/*instrumentation
MH  - Guinea Pigs
MH  - Local Lymph Node Assay
MH  - Mice
MH  - Quantitative Structure-Activity Relationship
MH  - Skin
MH  - Structure-Activity Relationship
PMC - PMC6077848
MID - NIHMS979930
OTO - NOTNLM
OT  - (Q)SAR
OT  - Derek Nexus
OT  - TIMES-SS
OT  - VEGA
OT  - expert system
OT  - skin sensitisation
EDAT- 2018/04/21 06:00
MHDA- 2018/09/25 06:00
PMCR- 2019/06/01
CRDT- 2018/04/21 06:00
PHST- 2018/04/21 06:00 [pubmed]
PHST- 2018/09/25 06:00 [medline]
PHST- 2018/04/21 06:00 [entrez]
PHST- 2019/06/01 00:00 [pmc-release]
AID - 10.1080/1062936X.2018.1455223 [doi]
PST - ppublish
SO  - SAR QSAR Environ Res. 2018 Jun;29(6):439-468. doi: 10.1080/1062936X.2018.1455223. 
      Epub 2018 Apr 20.