PMID- 17654336
OWN - NLM
STAT- MEDLINE
DCOM- 20071113
LR  - 20191210
IS  - 1062-936X (Print)
IS  - 1026-776X (Linking)
VI  - 18
IP  - 5-6
DP  - 2007 Jul-Sep
TI  - An evaluation of selected global (Q)SARs/expert systems for the prediction of 
      skin sensitisation potential.
PG  - 515-41
AB  - Skin sensitisation potential is an endpoint that needs to be assessed within the 
      framework of existing and forthcoming legislation. At present, skin sensitisation 
      hazard is normally identified using in vivo test methods, the favoured approach 
      being the local lymph node assay (LLNA). This method can also provide a measure 
      of relative skin sensitising potency which is essential for assessing and 
      managing human health risks. One potential alternative approach to skin 
      sensitisation hazard identification is the use of (Quantitative) structure 
      activity relationships ((Q)SARs) coupled with appropriate documentation and 
      performance characteristics. This represents a major challenge. Current thinking 
      is that (Q)SARs might best be employed as part of a battery of approaches that 
      collectively provide information on skin sensitisation hazard. A number of 
      (Q)SARs and expert systems have been developed and are described in the 
      literature. Here we focus on three models (TOPKAT, Derek for Windows and 
      TOPS-MODE), and evaluate their performance against a recently published dataset 
      of 211 chemicals. The current strengths and limitations of one of these models is 
      highlighted, together with modifications that could be made to improve its 
      performance. Of the models/expert systems evaluated, none performed sufficiently 
      well to act as a standalone tool for hazard identification.
FAU - Patlewicz, G
AU  - Patlewicz G
AD  - European Chemicals Bureau TP582, IHCP, Joint Research Centre, European 
      Commission, Ispra, Italy. grace.patlewicz@jrc.it
FAU - Aptula, A O
AU  - Aptula AO
FAU - Uriarte, E
AU  - Uriarte E
FAU - Roberts, D W
AU  - Roberts DW
FAU - Kern, P S
AU  - Kern PS
FAU - Gerberick, G F
AU  - Gerberick GF
FAU - Kimber, I
AU  - Kimber I
FAU - Dearman, R J
AU  - Dearman RJ
FAU - Ryan, C A
AU  - Ryan CA
FAU - Basketter, D A
AU  - Basketter DA
LA  - eng
PT  - Evaluation Study
PT  - Journal Article
PL  - England
TA  - SAR QSAR Environ Res
JT  - SAR and QSAR in environmental research
JID - 9440156
RN  - 0 (Alkanes)
RN  - 0 (Ketones)
SB  - IM
MH  - Alkanes/chemistry/toxicity
MH  - Computer Simulation
MH  - Humans
MH  - Ketones/chemistry/toxicity
MH  - *Local Lymph Node Assay
MH  - Models, Biological
MH  - Models, Chemical
MH  - *Quantitative Structure-Activity Relationship
MH  - Risk Assessment/methods
MH  - Sensitivity and Specificity
MH  - Skin Tests
MH  - Software
EDAT- 2007/07/27 09:00
MHDA- 2007/11/14 09:00
CRDT- 2007/07/27 09:00
PHST- 2007/07/27 09:00 [pubmed]
PHST- 2007/11/14 09:00 [medline]
PHST- 2007/07/27 09:00 [entrez]
AID - 780729133 [pii]
AID - 10.1080/10629360701427872 [doi]
PST - ppublish
SO  - SAR QSAR Environ Res. 2007 Jul-Sep;18(5-6):515-41. doi: 
      10.1080/10629360701427872.