Artificial Intelligence That Predicts Sensitizing Potential of Cosmetic Ingredients with Accuracy Comparable to Animal and In Vitro Tests-How Does the Infotechnomics Compare to Other "Omics" in the Cosmetics Safety Assessment?
contact allergy
cosmetic ingredients
in silico modelling
infotechnomics
risk assessment
sensitizing potential
Journal
International journal of molecular sciences
ISSN: 1422-0067
Titre abrégé: Int J Mol Sci
Pays: Switzerland
ID NLM: 101092791
Informations de publication
Date de publication:
06 Apr 2023
06 Apr 2023
Historique:
received:
28
02
2023
revised:
25
03
2023
accepted:
28
03
2023
medline:
14
4
2023
entrez:
13
4
2023
pubmed:
14
4
2023
Statut:
epublish
Résumé
The aim of the current study was to develop an in silico model to predict the sensitizing potential of cosmetic ingredients based on their physicochemical characteristics and to compare the predictions with historical animal data and results from "omics"-based in vitro studies. An in silico model was developed with the use of WEKA machine learning software fed with physicochemical and structural descriptors of haptens and trained with data from published epidemiological studies compiled into estimated odds ratio (eOR) and estimated attributable risk (eAR) indices. The outcome classification was compared to the results of animal studies and in vitro tests. Of all the models tested, the best results were obtained for the Naive Bayes classifier trained with 24 physicochemical descriptors and eAR, which yielded an accuracy of 86%, sensitivity of 80%, and specificity of 90%. This model was subsequently used to predict the sensitizing potential of 15 emerging and less-studied haptens, of which 7 were classified as sensitizers: cyclamen aldehyde, N,N-dimethylacrylamide, dimethylthiocarbamyl benzothiazole sulphide, geraniol hydroperoxide, isobornyl acrylate, neral, and prenyl caffeate. The best-performing model (NaiveBayes eAR, 24 parameters), along with an alternative model based on eOR (Random Comittee eOR, 17 parameters), are available for further tests by interested readers. In conclusion, the proposed infotechnomics approach allows for a prediction of the sensitizing potential of cosmetic ingredients (and possibly also other haptens) with accuracy comparable to historical animal tests and in vitro tests used nowadays. In silico models consume little resources, are free of ethical concerns, and can provide results for multiple chemicals almost instantly; therefore, the proposed approach seems useful in the safety assessment of cosmetics.
Identifiants
pubmed: 37047774
pii: ijms24076801
doi: 10.3390/ijms24076801
pmc: PMC10094956
pii:
doi:
Substances chimiques
Cosmetics
0
Haptens
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Jagiellonian University Medical College
ID : N42/DBS/000108
Références
J Dermatol. 2012 Aug;39(8):677-81
pubmed: 22548403
Toxicol In Vitro. 2015 Aug;29(5):901-16
pubmed: 25820135
Australas J Dermatol. 2013 Feb;54(1):31-5
pubmed: 23083503
Contact Dermatitis. 2017 Jul;77(1):42-48
pubmed: 28425114
Toxicol In Vitro. 2011 Sep;25(6):1162-8
pubmed: 21669280
Acta Derm Venereol. 2016 Feb;96(2):237-40
pubmed: 26259136
Contact Dermatitis. 2005 Jun;52(6):329-32
pubmed: 15932584
J Allergy Clin Immunol. 2014 Aug;134(2):362-72
pubmed: 24768652
J Dermatol. 2005 Dec;32(12):951-5
pubmed: 16471456
Contact Dermatitis. 2014 Apr;70(4):233-7
pubmed: 24372565
Contact Dermatitis. 2014 Mar;70(3):187-9
pubmed: 24588374
Br J Dermatol. 2003 Feb;148(2):259-64
pubmed: 12588377
Contact Dermatitis. 2010 Nov;63(5):254-61
pubmed: 20731693
Contact Dermatitis. 2015 May;72(5):297-304
pubmed: 25600880
Contact Dermatitis. 2002 Mar;46(3):141-4
pubmed: 12000321
Acta Derm Venereol. 1992 Nov;72(6):456-60
pubmed: 1362844
J Pharm Biomed Anal. 2020 Jun 5;185:113199
pubmed: 32146287
Br J Dermatol. 2016 Feb;174(2):319-29
pubmed: 26370659
Proc Natl Acad Sci U S A. 2020 Dec 29;117(52):33474-33485
pubmed: 33318199
Contact Dermatitis. 2021 Feb;84(2):82-94
pubmed: 32845019
Contact Dermatitis. 2017 Jan;76(1):49-50
pubmed: 27957752
Ann Dermatol Venereol. 2021 Jun;148(2):77-93
pubmed: 33642039
Contact Dermatitis. 2016 Nov;75(5):265-275
pubmed: 27633650
Med Pr. 2015;66(3):327-32
pubmed: 26325045
J Eur Acad Dermatol Venereol. 2008 Nov;22(10):1227-31
pubmed: 18482316
JAMA Dermatol. 2023 Mar 1;159(3):267-274
pubmed: 36652228
Contact Dermatitis. 2005 Apr;52(4):216-25
pubmed: 15859994
Contact Dermatitis. 2011 Jul;65(1):28-33
pubmed: 21309787
Acta Derm Venereol. 2000 Jul-Aug;80(4):256-62
pubmed: 11028857
Br J Dermatol. 2009 Nov;161(5):1124-9
pubmed: 19857210
Contact Dermatitis. 2023 Feb;88(2):87-92
pubmed: 36443008
Contact Dermatitis. 2016 Apr;74(4):230-5
pubmed: 26948414
Int J Dermatol. 1999 Mar;38(3):181-6
pubmed: 10208612
Contact Dermatitis. 1999 Nov;41(5):241-50
pubmed: 10554056
Contact Dermatitis. 2004 Jul;51(1):13-9
pubmed: 15291826
Contact Dermatitis. 2010 Feb;62(2):102-8
pubmed: 20136893
Allergy. 2001 Dec;56(12):1192-6
pubmed: 11736749
Contact Dermatitis. 2010 Aug;63(2):77-84
pubmed: 20573166
Contact Dermatitis. 1986 May;14(5):271-4
pubmed: 3743036
Contact Dermatitis. 1994 May;30(5):276-9
pubmed: 8088140
Contact Dermatitis. 2013 May;68(5):307-13
pubmed: 23601065
J Appl Toxicol. 2013 Nov;33(11):1337-52
pubmed: 23576290
J Eur Acad Dermatol Venereol. 2015 Jun;29(6):1071-81
pubmed: 25288472
Br J Dermatol. 1998 Mar;138(3):467-76
pubmed: 9580801
Contact Dermatitis. 2011 Nov;65(5):266-75
pubmed: 21943251
Molecules. 2021 Jun 07;26(11):
pubmed: 34200462
An Bras Dermatol. 2015 Sep-Oct;90(5):671-83
pubmed: 26560213
Toxicol In Vitro. 2015 Feb;29(1):259-70
pubmed: 25448812
Int J Dermatol. 2016 Jul;55(7):e386-91
pubmed: 26547761
Regul Toxicol Pharmacol. 2015 Mar;71(2):337-51
pubmed: 25541156
Contact Dermatitis. 2001 Jun;44(6):344-6
pubmed: 11380544
Contact Dermatitis. 2015 Mar;72(3):164-71
pubmed: 25545830
Br J Dermatol. 2011 Jun;164(6):1316-25
pubmed: 21332463
Toxicol In Vitro. 2014 Dec;28(8):1482-97
pubmed: 25172300
Contact Dermatitis. 2007 Sep;57(3):165-8
pubmed: 17680865
Contact Dermatitis. 2005 Jan;52(1):39-43
pubmed: 15701129
J Am Acad Dermatol. 2014 Jan;70(1):102-7
pubmed: 24220722
Contact Dermatitis. 1998 Mar;38(3):127-31
pubmed: 9536402
Contact Dermatitis. 1999 Oct;41(4):193-7
pubmed: 10515097
Toxicol Res (Camb). 2017 Jun 13;6(5):595-610
pubmed: 30090528
Contact Dermatitis. 2010 Nov;63(5):262-9
pubmed: 20946454
Contact Dermatitis. 2007 Jan;56(1):10-5
pubmed: 17177703
Methods. 2007 Jan;41(1):48-53
pubmed: 17161301
Br J Dermatol. 2012 Jun;166 Suppl 2:16-9
pubmed: 22670614
Contact Dermatitis. 2005 Dec;53(6):320-3
pubmed: 16364118
Toxicol In Vitro. 2011 Apr;25(3):733-44
pubmed: 21195160
Contact Dermatitis. 2010 Jun;62(6):371-2
pubmed: 20557344
Arch Dermatol. 2008 Jan;144(1):67-72
pubmed: 18209170
ALTEX. 2011;28(1):50-5
pubmed: 21311850
Contact Dermatitis. 2014 Dec;71(6):348-55
pubmed: 25041423
Clin Exp Allergy. 2007 Dec;37(12):1848-53
pubmed: 17941916
Acta Dermatovenerol Alp Pannonica Adriat. 2008 Jun;17(2):61-8
pubmed: 18709291
J Comput Chem. 2011 May;32(7):1466-74
pubmed: 21425294
Clin Rev Allergy Immunol. 2019 Feb;56(1):110-118
pubmed: 30269296
Contact Dermatitis. 2005 Apr;52(4):207-15
pubmed: 15859993
Acta Derm Venereol. 2001 Jan-Feb;81(1):31-4
pubmed: 11411911
Am J Contact Dermat. 1996 Jun;7(2):77-83
pubmed: 8796746
Med Pr. 2006;57(5):431-7
pubmed: 17340985
J Am Acad Dermatol. 2010 Nov;63(5):789-98
pubmed: 20643495
Contact Dermatitis. 2007 Jul;57(1):1-10
pubmed: 17577350
An Bras Dermatol. 2020 Nov - Dec;95(6):696-701
pubmed: 33036810
Contact Dermatitis. 2015 Oct;73(4):195-221
pubmed: 26179009
Contact Dermatitis. 2014 Jul;71(1):13-20
pubmed: 24645637
J Cosmet Dermatol. 2014 Mar;13(1):68-71
pubmed: 24641608