reaction mass of 2-[[1-(chloromethyl)-2-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]ethoxy]methyl]oxirane and cis-1,4-bis[(2,3-epoxypropoxy)methyl]cyclohexane and trans-1,4-bis[(2,3-epoxypropoxy)methyl]cyclohexane

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

Test material information

Constituent 1

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

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

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

Reference substance name:

[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methanol

Molecular formula:

C11H20O3

IUPAC Name:

[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methanol

impurity 2

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

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.