2,2-dimethylthiazolidine

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation: in chemico

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE: OECD QSAR Toolbox and Toxtree

2. MODEL (incl. version number): Toolbox Version 3.4 and Toxtree 2.6.13

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CC1(C)NCCS1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version: QSAR Toolbox version 3.4 and Toxtree version 2.6.13
- Model(s) used: QSAR Toolbox and Toxtree
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference'

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

2,2-dimethylthiazolidine

EC Number:

242-980-4

EC Name:

2,2-dimethylthiazolidine

Cas Number:

19351-18-9

Molecular formula:

C5H11NS

IUPAC Name:

2,2-dimethylthiazolidine

Details on test material:

Value relate to pure substance
SMILES: N(C(SC1)(C)C)C1
Empirical formula: C5H11NS
Molecular mass: 117.22 g/mole

Specific details on test material used for the study:

CC1(C)NCCS1

In chemico test system

Details on the study design:

The QSAR Toolbox is a software for grouping chemicals into categories and filling gaps in (eco)toxicity data needed for assessing the hazards of chemical. The model focuses on intrinsic properties of chemicals (mechanism or mode of action, (eco-)toxicological effects). It enables robust hazard assessment through mechanistic comparisons without testing.

Toxtree is able to estimate toxic hazards by applying plugins in a decision tree approach inclusive a profiler for protein binding alerts.

Results and discussion

In vitro / in chemico

Results

Run / experiment:

other: 1

Parameter:

other: protein binding by OASIS 1.3 and OECD

Vehicle controls validity:

not applicable

Negative controls validity:

not applicable

Positive controls validity:

not applicable

Remarks on result:

other: QSAR predicted value

Remarks:

no alert found

Applicant's summary and conclusion

Interpretation of results:

study cannot be used for classification

Conclusions:

The substance is in the applicability domain of 3 out of seven profilers in the OECD Toolbox 3.4, i.e.
Protein binding by OASIS v1.3: no alert found
Protein binding by OECD: no alert found
Protein binding alterts for skin sens by OASIS: no alert found
Not possible to classify for DPRA Cystein/Lysine peptide depletion and Keratinocyte gene expression by the OECD Toolbox.

Executive summary:

The structure activity relationship of 2,2 -Dimehtylthiazolidin was investigated by using the OECD Toolbox 3.4 (released 2016). No alert for protein binding was found. It was not possible to classify the substance for DPRA Cystein/Lysine peptide depletion and Keratinocyte gene expression by the OECD Toolbox.