PMID- 34338166
OWN - NLM
STAT- MEDLINE
DCOM- 20211111
LR  - 20211111
IS  - 1528-7394 (Print)
IS  - 0098-4108 (Linking)
VI  - 84
IP  - 23
DP  - 2021 Dec 2
TI  - Validation of Quantitative Structure-Activity Relationship (QSAR) and 
      Quantitative Structure-Property Relationship (QSPR) approaches as alternatives to 
      skin sensitization risk assessment.
PG  - 945-959
LID - 10.1080/15287394.2021.1956660 [doi]
AB  - The aim of this study was conducted to validate the physicochemical properties of 
      a total of 362 chemicals [305 skin sensitizers (212 in the previous study + 93 
      additional new chemicals), 57 non-skin sensitizers (38 in the previous study + 19 
      additional new chemicals)] for skin sensitization risk assessment using 
      quantitative structure-activity relationship (QSAR)/quantitative 
      structure-property relationship (QSPR) approaches. The average melting point 
      (MP), surface tension (ST), and density (DS) of the 305 skin sensitizers and 57 
      non-sensitizers were used to determine the cutoff values distinguishing positive 
      and negative sensitization, and correlation coefficients were employed to derive 
      effective 3-fold concentration (EC3 (%)) values. QSAR models were also utilized 
      to assess skin sensitization. The sensitivity, specificity, and accuracy were 80, 
      15, and 70%, respectively, for the Toxtree QSAR model; 88, 46, and 81%, 
      respectively, for Vega; and 56, 61, and 56%, respectively, for Danish EPA QSAR. 
      Surprisingly, the sensitivity, specificity, and accuracy were 60, 80, and 64%, 
      respectively, when MP, ST, and DS (MP+ST+DS) were used in this study. Further, 
      MP+ST+DS exhibited a sensitivity of 77%, specificity 57%, and accuracy 73% when 
      the derived EC3 values were classified into local lymph node assay (LLNA) skin 
      sensitizer and non-sensitizer categories. Thus, MP, ST, and DS may prove useful 
      in predicting EC3 values as not only an alternative approach to animal testing 
      but also for skin sensitization risk assessment.
FAU - Kim, Ji Yun
AU  - Kim JY
AD  - Division of Toxicology, College of Pharmacy, Sungkyunkwan University, Suwon, 
      Gyeonggi-do, South Korea.
FAU - Kim, Kyu-Bong
AU  - Kim KB
AD  - College of Pharmacy, Dankook University Dandae-ro, Cheonan, Chungnam, South 
      Korea.
FAU - Lee, Byung-Mu
AU  - Lee BM
AD  - Division of Toxicology, College of Pharmacy, Sungkyunkwan University, Suwon, 
      Gyeonggi-do, South Korea.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20210801
PL  - England
TA  - J Toxicol Environ Health A
JT  - Journal of toxicology and environmental health. Part A
JID - 100960995
RN  - 0 (Allergens)
SB  - IM
MH  - Allergens/*chemistry/classification/*toxicity
MH  - Dose-Response Relationship, Drug
MH  - Humans
MH  - Models, Chemical
MH  - Quantitative Structure-Activity Relationship
MH  - Reproducibility of Results
MH  - Risk Assessment
MH  - Skin Tests/*methods
OTO - NOTNLM
OT  - EC3
OT  - QSAR
OT  - QSPR
OT  - alternative tests
OT  - physicochemical properties
OT  - risk assessment
OT  - skin sensitization
EDAT- 2021/08/03 06:00
MHDA- 2021/11/12 06:00
CRDT- 2021/08/02 08:49
PHST- 2021/08/03 06:00 [pubmed]
PHST- 2021/11/12 06:00 [medline]
PHST- 2021/08/02 08:49 [entrez]
AID - 10.1080/15287394.2021.1956660 [doi]
PST - ppublish
SO  - J Toxicol Environ Health A. 2021 Dec 2;84(23):945-959. doi: 
      10.1080/15287394.2021.1956660. Epub 2021 Aug 1.