PMID- 31104613
OWN - NLM
STAT- MEDLINE
DCOM- 20200521
LR  - 20200521
IS  - 1528-7394 (Print)
IS  - 0098-4108 (Linking)
VI  - 82
IP  - 7
DP  - 2019
TI  - Quantitative structure-activity and quantitative structure-property relationship 
      approaches as alternative skin sensitization risk assessment methods.
PG  - 447-472
LID - 10.1080/15287394.2019.1616437 [doi]
AB  - This study aimed to predict skin sensitization potency of selected chemicals by 
      quantitatively analyzing their physicochemical properties by employing 
      quantitative structure-activity relationship (QSAR) and quantitative 
      structure-property relationship (QSPR) approaches as alternative risk assessment 
      methods to animal testing. Correlations between effective concentration for a 
      stimulation index of 3 (EC3) (%), the amount of a chemical required to elicit a 
      threefold increase in lymph node cell proliferative activity (stimulation index, 
      >/=3), were calculated using local lymph node assay (LLNA) and physicochemical 
      properties of 212 skin sensitizers and 38 non-sensitizers were investigated. The 
      correlation coefficients between melting point (MP) and EC3 and between surface 
      tension (ST) and EC3 were 0.65 and 0.69, respectively. The correlation 
      coefficient for MP + ST and EC3 was estimated to be 0.72. Thus, correlation 
      coefficients between EC3 and MP, ST, and MP + ST reliably predicted the skin 
      sensitization potential of the chemicals with sensitivities of 72% (126/175), 70% 
      (122/174), and 73% (116/158); specificities of 77% (27/35), 69% (22/32), and 81% 
      (26/32); and accuracies of 73% (153/210), 70% (144/206), and 75% (142/190), 
      respectively. Our findings suggest that the EC3 value may be more accurately 
      predicted using the ST values of chemicals as opposed to MP values. Thus, 
      information on MP and ST parameters of chemicals might be useful for predicting 
      the EC3 values as not only an alternative approach to animal testing, but as a 
      risk assessment method for skin sensitization.
FAU - Kim, Ji Yun
AU  - Kim JY
AD  - a Division of Toxicology, College of Pharmacy , Sungkyunkwan University , Suwon , 
      Gyeonggi-do , South Korea.
FAU - Kim, Min Kook
AU  - Kim MK
AD  - a Division of Toxicology, College of Pharmacy , Sungkyunkwan University , Suwon , 
      Gyeonggi-do , South Korea.
FAU - Kim, Kyu-Bong
AU  - Kim KB
AD  - b College of Pharmacy , Dankook University , Cheonan , Chungnam , South Korea.
FAU - Kim, Hyung Sik
AU  - Kim HS
AD  - a Division of Toxicology, College of Pharmacy , Sungkyunkwan University , Suwon , 
      Gyeonggi-do , South Korea.
FAU - Lee, Byung-Mu
AU  - Lee BM
AD  - a 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 - 20190518
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/*pharmacology
MH  - Dermatitis, Allergic Contact/*etiology
MH  - Models, Chemical
MH  - *Quantitative Structure-Activity Relationship
MH  - Risk Assessment/*methods
MH  - Skin/*drug effects
OTO - NOTNLM
OT  - EC3
OT  - Physicochemical property
OT  - QSAR
OT  - QSPR
OT  - risk assessment
OT  - skin sensitization
EDAT- 2019/05/21 06:00
MHDA- 2020/05/22 06:00
CRDT- 2019/05/21 06:00
PHST- 2019/05/21 06:00 [pubmed]
PHST- 2020/05/22 06:00 [medline]
PHST- 2019/05/21 06:00 [entrez]
AID - 10.1080/15287394.2019.1616437 [doi]
PST - ppublish
SO  - J Toxicol Environ Health A. 2019;82(7):447-472. doi: 
      10.1080/15287394.2019.1616437. Epub 2019 May 18.