Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-)

Endpoint summary

Description of key information

The skin sensitization potential of target chemical Sodium tris(1,2-naphthoquinone 1-oximato-O,O’)ferrate(1-) (CAS No: 16143-80-9) was assessedin various experimental studies which were conducted on guinea pigs and humans for target chemicalSodium tris(1,2-naphthoquinone 1-oximato-O,O’)ferrate(1-) (CAS No: 16143-80-9) andits closely related read across substancesBenzyl cinnamate (CAS No: 103-41-3)andBenzyl butyl phthalate (CAS No: 85-68-7). The predicted data usingQSAR toolboxhas also been compared with the experimental data.Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical Sodium tris(1,2-naphthoquinone 1-oximato-O,O’)ferrate(1-) (CAS No: 16143-80-9) is unable to cause skin sensitization and thus can be considered as not sensitizing. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation: in vivo (non-LLNA)

Remarks:

in vivo

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

Data is from OECD QSAR Toolbox version 3.3 and QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-)
- Molecular formula: C30H18FeN3O6.Na
- Molecular weight: 595.3222 g/mol
- Smiles notation: [Na+].[Fe+2].[O-]\N=C\1/C(=O)C=Cc2ccccc12.[O-]\N=C\3/C(=O)C=Cc4ccccc34.[O-]\N=C\5/C(=O)C=Cc6ccccc56
- InChI: 1S/3C10H7NO2.Fe.Na/c3*12-9-6-5-7-3-1-2-4-8(7)10(9)11-13;;/h3*1-6,13H;;/q;;;+2;+1/p-3/b3*11-10-;;
- Substance type: Organic
- Physical state: Solid

Species:

other: human

Strain:

other: not applicable

Sex:

not specified

Route:

epicutaneous, occlusive

Route:

epicutaneous, occlusive

No. of animals per dose:

No data available

Details on study design:

No data available

Challenge controls:

No data available

Key result

Reading:

1st reading

Group:

test chemical

No. with + reactions:

0

Clinical observations:

no skin sensitizing effects were observed.

Remarks on result:

no indication of skin sensitisation

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 8 nearest neighbours
Domain  logical expression:Result: In Domain

(((((("a" or "b" )  and "c" )  and ("d" and ( not "e") )  )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and ("j" and "k" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Michael Addition OR Michael Addition >> Quinoide type compounds OR Michael Addition >> Quinoide type compounds >> Quinone methide(s)/imines; Quinoide oxime structure; Nitroquinones, Naphthoquinone(s)/imines  by Protein binding by OASIS v1.3

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes >> Polarised alkene - ketones OR Michael addition >> Quinones and Quinone-type Chemicals OR Michael addition >> Quinones and Quinone-type Chemicals >> Quinone-imine by Protein binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Not bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Non-Metals AND Transition Metals by Groups of elements

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Halogens OR Metalloids by Groups of elements

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Allyl esters (Hepatotoxicity) Rank A OR Valproic acid (Hepatotoxicity) Alert by Repeated dose (HESS)

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found by in vitro mutagenicity (Ames test) alerts by ISS

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as alpha,beta-unsaturated carbonyls OR Hydrazine by in vitro mutagenicity (Ames test) alerts by ISS

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= 4.94

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= 8.22

Interpretation of results:

other: not sensitising

Conclusions:

The skin sensitization potential of Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS No: 16143-80-9) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor. The substance Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS No: 16143-80-9) is considered to be not sensitizing to the human skin.

Executive summary:

The skin sensitization potential of Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS No: 16143-80-9) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor. The substance Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS No: 16143-80-9) is considered to be not sensitizing to the human skin.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Various studieshas been investigated for the test chemicalSodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS No: 16143-80-9)to observe the potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in humans and guinea pigs for target chemicalSodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS No: 16143-80-9) and its closely related read across substancesBenzyl cinnamate (CAS No: 103-41-3)andBenzyl butyl phthalate (CAS No: 85-68-7).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;

The skin sensitization potential of Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS No: 16143-80-9) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor. The substance Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS No: 16143-80-9) is considered to be not sensitizing to the human skin.

 

The G. Klecak {Curr. Probl. Derm., vo1.14, pp.152-171 (Karger, Basel 1985)} conducted an Open Epicutaneous Test (OET) of read across chemical Benzyl cinnamate (CAS No: 103-41-3).During the study, thepretest was performed to determine the primary irritating threshold concentration of test substances at various concentrations (e.g, 100,30,10 and 3%). In this test, a single application of 0.025 ml of each test concentration was simultaneously performed on one of the areas measuring 2 cm2 of the flank skin previously clipped and marked with a circular stamp. Reactions are read 24 h after the application of the test material. On the basis of pretest, the concentration selected for sensitization test was 8 %.On day 1 during induction, 0.1 ml of the Benzyl cinnamate (CAS No: 103-41-3) was applied at concentrations of 8% in vehicle to an area measuring 8 cm2 on the clipped flank skin of the guinea pigs. The applications are repeated daily for 3 weeks or done 5 times weekly during 4 weeks, usually on the same skin sites. The application sites were left uncovered and the reactions, if continuous daily applications were performed, can be read 24 h after each application, or at the end of each week.To determine whether or not contact sensitization was induced, all groups of guinea pigs previously treated for 21 days, as well as 10 untreated, or only pretreated with the vehicle, controls are tested on days 21 and 35 on the contralateral flank with the test material. This test was performed by applying with a pipette 0.025 ml of chemical to skin areas measuring 2 cm2. The reactions were read after 24,48 and/or 72h.It was observed that none of the guinea pigs induced contact sensitization at challenge concentration of 8%.Thus the chemicalBenzyl cinnamate (CAS No: 103-41-3) was considered to be not sensitizing on skin of guinea pigs at concentration of 8% in an Open Epicutaneous Test (OET).

 

The above result was supported by experimental study conducted by Cosmetics Ingredient Review Panel (International Journal of Toxicology,Vol 11, Issue 1, pp. 1 – 23, 1992) for read across chemical Benzyl butyl phthalate (CAS No: 85-68-7) in 200 human volunteers for 24 hrs. Patches containing undiluted BBP were applied to the skin of 200 human volunteers for 24 hours, 3 times a week for 5 weeks. After a 2-week rest period when no patches were applied, human test subjects were rechallenged by applying patches containing BBP for 24 hours at previously untreated sites on the skin. During the induction and challenge phases, application sites were examined for signs of sensitization. No sign of sensitization was observed in any 200 human volunteers after 15 daily applications of a subsequent challenge with BBP. Therefore BBP was not considered to be a skin sensitizer in human repeated insult patch tests.

 

Based on the available data for thetarget chemicalSodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS No: 16143-80-9) and its closely related read across substancesBenzyl cinnamate (CAS No: 103-41-3)andBenzyl butyl phthalate (CAS No: 85-68-7),it can be concluded thatchemical Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS No: 16143-80-9) is unable to cause skin sensitization and hence can be classified as non-skin sensitizer.

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

The skin sensitization potential of test substance Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS No: 16143-80-9) and its closely related read across substancesBenzyl cinnamate (CAS No: 103-41-3)andBenzyl butyl phthalate (CAS No: 85-68-7) were observed in various studies. From the results obtained from these studies it is concluded that the chemical Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS No: 16143-80-9) is unable to cause skin sensitization and hence can be classified as non skin sensitizer.