Pentene, 2,4,4-trimethyl-, sulfurized

Endpoint summary

Description of key information

The skin sensitization potential of Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was predicted to be sensitizing to the skin of male and femalePirbright White (Tif: DHP)guinea pig.

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 predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

OECD Guideline 406 (Skin Sensitisation)

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3.

GLP compliance:

not specified

Type of study:

guinea pig maximisation test

Specific details on test material used for the study:

- Name of test material: Pentene, 2, 4, 4-trimethyl-, sulfurized
- EC name: Pentene, 2,4,4-trimethyl-, sulfurized
- Molecular formula: C24H50S8
- Molecular weight: 594.141 g/mole
- Substance type: Organic

Species:

guinea pig

Strain:

other: Pirbright White (Tif: DHP)

Sex:

male/female

Details on test animals and environmental conditions:

TEST ANIMALS
- Source: Ciba-Giegy LTD. Tierfarm, 4344 Sisseln, Switzerland
- Age at study initiation: 10 weeks old
- Weight at study initiation: 266 - 450 g
- Housing: Invividually in Macrolon type 3 cages
- Diet (e.g. ad libitum): ad libitum
- Water (e.g. ad libitum): ad libitum
- Acclimation period: 9 days


ENVIRONMENTAL CONDITIONS
- Temperature (°C): 22 ± 3 ºC
- Humidity (%): 30 - 70 %
- Air changes (per hr): NDA
- Photoperiod (hrs dark / hrs light): 12 hours light / 12 hours dark

Route:

epicutaneous, occlusive

Vehicle:

petrolatum

Concentration / amount:

0.2 g paste at 3 % test substance conc.

Day(s)/duration:

48 hours

Route:

epicutaneous, occlusive

Vehicle:

petrolatum

Concentration / amount:

0.2 g paste at 3 % test substance conc.

Day(s)/duration:

48 hour

No. of animals per dose:

20 (10 male, 10 female)

Details on study design:

No data available.

Challenge controls:

No data available.

Positive control substance(s):

no

Statistics:

No statistical analysis performed.

Reading:

other:

Hours after challenge:

48

Group:

test chemical

Dose level:

0.2 g paste at 3 % test substance conc.

No. with + reactions:

11

Total no. in group:

20

Clinical observations:

Erythema and Edema formation

Remarks on result:

no indication of skin sensitisation

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Alkane branched with quaternary carbon OR Sulfide, poly OR tert-Butyl by Organic Functional groups ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkane branched with quaternary carbon OR Overlapping groups OR Sulfide, poly OR tert-Butyl by Organic Functional groups (nested) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkane branched with quaternary carbon OR Overlapping groups OR Sulfide, poly OR tert-Butyl by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Disulfide [-SS-] OR Suflur, di- or poly suflur attach [S] OR Tertiary Carbon by Organic functional groups (US EPA) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Sulfenic acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Non binder, MW>500 by Estrogen Receptor Binding

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure OR Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose (HESS)

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND Group All log Kow > 9 AND Group All Melting Point > 200 C by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as (!Undefined)Group C Surface Tension > 62 mN/m OR Group C Aqueous Solubility < 0.0001 g/L OR Group C Melting Point > 55 C OR Group C Molecular Weight > 350 g/mol OR Group C Vapour Pressure < 0.0001 Pa by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= 8.47

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 15.4

Interpretation of results:

other: sensitising

Conclusions:

Skin sensitization potential of Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was estimated using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was predicted to be sensitizing to the skin of male and femalePirbright White (Tif: DHP)guinea pig.

Executive summary:

Skin sensitization potential of Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was estimated using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was predicted to be sensitizing to the skin of male and femalePirbright White (Tif: DHP)guinea pig.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed (sensitising)

Additional information:

Skin sensitization

In different study,Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8)has been investigated for potential for dermal sensitization to a greater or lesser extent. The prediction is based on in vivo experiments in guinea for target chemical Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) and its structurally similar read across substancesBis(1,1,2,3,3,4,4-heptamethylpentyl)pentasulfane (31565-23-8). The predicted data using the OECD QSAR toolbox have also been compared with the experimental data of read across .

The skin sensitization potential of Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was predicted to be sensitizing to the skin of male and femalePirbright White (Tif: DHP)guinea pig.

Supported by experimental data conducted by The MAK Collection for Occupational Health and Safety (The MAK Collection for Occupational Health and Safety, 2012) on structurally similar read across substanceBis(1,1,2,3,3,4,4-heptamethylpentyl)pentasulfane (31565-23-8)in Guinea pig. The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on skin sensitization from the analogue substance.Skin sensitization test was observed for Bis(1,1,2,3,3,4,4-heptamethylpentyl)pentasulfane (31565-23-8) in Guinea pig by Guinea pig maximization test .In the guinea pig maximization test was conducted according to the OECD Test Guideline 406..In induction exposure, the intradermal induction and topical induction was carried out with 1% di-tert-dodecylpentasulfide in water. Challenge exposure was given topically buy appliying the substance in undiluted form. The test material has a low degree of sensitization in four out of 20 animals.The authors Indicate that these reactions cover slight allergic reactions. Therefore Bis(1,1,2,3,3,4,4-heptamethylpentyl)pentasulfane (31565-23-8) was considered to be sensitizing in Guinea pig.

Thus based on the above predictions on Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) as well as its read across substances and applying weight of evidence ,it can be concluded that Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8)is a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) can be considered as ‘classified’ for skin sensitization effects.

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

Thus comparing the above annotations with the criteria of CLP regulation, Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) can be considered as ‘classified’ for skin sensitization effects.