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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Skin irritation / corrosion

Currently viewing:

Administrative data

Endpoint:
skin irritation / corrosion, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
April 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
Justification for type of information:
1. SOFTWARE
OECD QSAR Toolbox 4.3.1
2. MODEL (incl. version number)
The OECD QSAR Toolbox is understood as an interlink between a pure QSAR (in the meaning of only target substance properties are used as input to a fixed calculation) and a pure Read Across approach (in the meaning of use of similarity between the target substance and a source substance).

within the QSAR Toolbox a category is defined and used for prediction
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
NCCCCCCCCCCCCN
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached documents

5. APPLICABILITY DOMAIN
please refer to attached documents

6. ADEQUACY OF THE RESULT
please refer to attached documents

Data source

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

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR Toolbox prediction by collecting data from substances within specified category.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Dodecamethylenediamine
EC Number:
220-489-6
EC Name:
Dodecamethylenediamine
Cas Number:
2783-17-7
Molecular formula:
C12H28N2
IUPAC Name:
dodecane-1,12-diamine
impurity 1
Reference substance name:
unknown
Molecular formula:
unknown
IUPAC Name:
unknown
Test material form:
solid: flakes
Specific details on test material used for the study:
in silico prediction only

Results and discussion

In vitro

Results
Vehicle controls validity:
not applicable
Negative controls validity:
not applicable
Positive controls validity:
not applicable
Remarks on result:
other: corrosivity predicted by OECD QSAR Toolbox

Any other information on results incl. tables

Predicted value: corrosive

Predicted endpoint (OECD Principle 1 - Defined endpoint): Human Health Hazards -> Irritation /

Corrosion -> Skin Irritation/Corrosion

Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction):

The prediction is based on 12 values, 4 of them (33,3%, ) equal to predicted value

Prediction confidence is measured by the p-value: 0,000639

other values have different desciptors which are rated similar to predicted.

Following descriptors are rated to be similar to "corrosive":

Category 1C (corrosive) based on GHS criteria

Category 1B (corrosive) based on GHS criteria

Category 1B (corrosive)

Category 1A (corrosive)

Category 1 (corrosive) based on GHS criteria

Category 1 (corrosive)

Applicant's summary and conclusion

Interpretation of results:
Category 1 (corrosive) based on GHS criteria
Conclusions:
The corrosive properties (i.e. skin corrosion) for the substance are predicted based on a category
approach. Due to the chemical structure, the substance is assumed to be corrosive to the skin. This
assumption is supported by the prediction.