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Toxicological information

Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2019
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 adequate and reliable documentation / justification

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2019
Report date:
2019

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
- Software tool(s) used including version: OECD QSAR Toolbox version 4.2, Database version 4.2
- Model(s) used: Skin Sensitization
- Model description: The skin sensitization potential of this multiconstituent substance was evaluated with skin sensitization and protein binding structural alert profilers. Additionally, the constiuents and estimated metabolites were evaluated using a category approach to determine if structural analogs of the constituents are dermal sensitizers. Based on the structural alerts for the constituents of the mixture and the structural analogs with positive sensitization data, the multiconstituent target is predicted to be a GHS Category 1 skin sensitizer.
- Justification of QSAR prediction: The components of the multiconstituent substance each have structural alerts for protein binding. The components of the multiconstituent substance have log Kow values that fall within the aplicability domain of the skin sensitization profiler.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
2-[[1-(chloromethyl)-2-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]ethoxy]methyl]oxirane
Molecular formula:
C17H29ClO5
IUPAC Name:
2-[[1-(chloromethyl)-2-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]ethoxy]methyl]oxirane
Constituent 2
Chemical structure
Reference substance name:
cis-1,4-bis[(2,3-epoxypropoxy)methyl]cyclohexane
Cas Number:
1197197-64-0
Molecular formula:
C14H26O4
IUPAC Name:
cis-1,4-bis[(2,3-epoxypropoxy)methyl]cyclohexane
Constituent 3
Chemical structure
Reference substance name:
trans-1,4-bis[(2,3-epoxypropoxy)methyl]cyclohexane
Cas Number:
158307-92-7
Molecular formula:
C14H26O4
IUPAC Name:
trans-1,4-bis[(2,3-epoxypropoxy)methyl]cyclohexane
impurity 1
Chemical structure
Reference substance name:
[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methanol
Molecular formula:
C11H20O3
IUPAC Name:
[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methanol
impurity 2
Chemical structure
Reference substance name:
[4-[[3-chloro-2-(oxiran-2-ylmethoxy)propoxy]methyl]cyclohexyl]methanol
Molecular formula:
C14H25ClO4
IUPAC Name:
[4-[[3-chloro-2-(oxiran-2-ylmethoxy)propoxy]methyl]cyclohexyl]methanol
impurity 3
Chemical structure
Reference substance name:
2-[[3-chloro-2-[[4-[[3-chloro-2-(oxiran-2-ylmethoxy)propoxy]methyl]cyclohexyl]methoxy]propoxy]methyl]oxirane
Molecular formula:
C20H34Cl2O6
IUPAC Name:
2-[[3-chloro-2-[[4-[[3-chloro-2-(oxiran-2-ylmethoxy)propoxy]methyl]cyclohexyl]methoxy]propoxy]methyl]oxirane
impurity 4
Specific details on test material used for the study:
NA: Calculation method.

Results and discussion

In vitro / in chemico

Results
Key result
Parameter:
other: Computational Profiling
Remarks on result:
positive indication of skin sensitisation
Remarks:
ased on the structural alerts for the constituents of the mixture and the structural analogs with positive sensitization data, the multiconstituent target is predicted to be a GHS Category 1 skin sensitizer.
Other effects / acceptance of results:
The skin sensitization potential of this multiconstituent substance was evaluated with skin sensitization and protein binding structural alert profilers using OECD QSAR Toolbox version 4.2.  Additionally, the constiuents and estimated metabolites were evaluated using a category approach to determine if structural analogs of the constituents are dermal sensitizers.  Based on the structural alerts for the constituents of the mixture and the structural analogs with positive sensitization data, the multiconstituent target is predicted to be a GHS Category 1 skin sensitizer.

Applicant's summary and conclusion

Interpretation of results:
Category 1 (skin sensitising) based on GHS criteria
Conclusions:
The skin sensitization potential of this multiconstituent substance was evaluated with skin sensitization and protein binding structural alert profilers using OECD QSAR Toolbox version 4.2.  Additionally, the constiuents and estimated metabolites were evaluated using a category approach to determine if structural analogs of the constituents are dermal sensitizers.  Based on the structural alerts for the constituents of the mixture and the structural analogs with positive sensitization data, the multiconstituent target is predicted to be a GHS Category 1 skin sensitizer.
Executive summary:

The skin sensitization potential of this multiconstituent substance was evaluated with skin sensitization and protein binding structural alert profilers using OECD QSAR Toolbox version 4.2.  Additionally, the constiuents and estimated metabolites were evaluated using a category approach to determine if structural analogs of the constituents are dermal sensitizers.  Based on the structural alerts for the constituents of the mixture and the structural analogs with positive sensitization data, the multiconstituent target is predicted to be a GHS Category 1 skin sensitizer.