PMID- 19162165
OWN - NLM
STAT- MEDLINE
DCOM- 20090611
LR  - 20220311
IS  - 0887-2333 (Print)
IS  - 0887-2333 (Linking)
VI  - 23
IP  - 3
DP  - 2009 Apr
TI  - Quantitative structure-property relationship modeling of skin sensitization: a 
      quantitative prediction.
PG  - 454-65
LID - 10.1016/j.tiv.2008.12.025 [doi]
AB  - A quantitative structure-property relationship (QSPR) model for predicting the 
      skin sensitization effects of chemical compounds has been developed. An extensive 
      database of test results from three exclusive test procedures was used for QSPR 
      model development. Since the experimental procedure and end-point ranking of data 
      for local lymph node assay (LLNA), guinea pig maximization test (GPMT), and 
      Federal Institute for Health Protection of Consumers and Veterinary Medicine 
      (BgVV) are different, three separate QSPR models were developed. Effective 
      non-linear regression models were used for QSPR model development. The predictive 
      capability of the final QSPR models was further improved by using a combination 
      of literature-recommended and structural descriptors. The resultant QSPR models 
      are capable of predicting skin sensitization of the diverse set of molecules 
      considered with accuracies of 90%, 95%, and 90% for the LLNA, GPMT, and BgVV 
      datasets, respectively.
FAU - Golla, Sharath
AU  - Golla S
AD  - School of Chemical Engineering, Oklahoma State University, 423 EN, Stillwater, OK 
      74078, United States.
FAU - Madihally, Sundar
AU  - Madihally S
FAU - Robinson, Robert L Jr
AU  - Robinson RL Jr
FAU - Gasem, Khaled A M
AU  - Gasem KA
LA  - eng
GR  - R21 EB005749/EB/NIBIB NIH HHS/United States
GR  - 1R21EB005749/EB/NIBIB NIH HHS/United States
PT  - Journal Article
PT  - Research Support, N.I.H., Extramural
DEP - 20090108
PL  - England
TA  - Toxicol In Vitro
JT  - Toxicology in vitro : an international journal published in association with 
      BIBRA
JID - 8712158
RN  - 0 (Allergens)
SB  - IM
MH  - Allergens/*chemistry/classification/toxicity
MH  - *Animal Testing Alternatives
MH  - Animals
MH  - Guinea Pigs
MH  - Local Lymph Node Assay
MH  - Lymph Nodes/drug effects/immunology
MH  - Models, Biological
MH  - Molecular Weight
MH  - *Predictive Value of Tests
MH  - Quantitative Structure-Activity Relationship
MH  - Reproducibility of Results
MH  - Skin/*drug effects/immunology
EDAT- 2009/01/24 09:00
MHDA- 2009/06/12 09:00
CRDT- 2009/01/24 09:00
PHST- 2008/09/05 00:00 [received]
PHST- 2008/12/03 00:00 [revised]
PHST- 2008/12/17 00:00 [accepted]
PHST- 2009/01/24 09:00 [entrez]
PHST- 2009/01/24 09:00 [pubmed]
PHST- 2009/06/12 09:00 [medline]
AID - S0887-2333(08)00307-X [pii]
AID - 10.1016/j.tiv.2008.12.025 [doi]
PST - ppublish
SO  - Toxicol In Vitro. 2009 Apr;23(3):454-65. doi: 10.1016/j.tiv.2008.12.025. Epub 
      2009 Jan 8.