Dodecamethylenediamine

Endpoint summary

Description of key information

An assessment of the alkalinity of the substance is taken into considerations as well as prediction of the corrosivity using QSAR Toolbox.

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records

Reference

Reference 1

Endpoint:

skin irritation / corrosion, other

Type of information:

other: assessment of the acid or alkaline reserve

Adequacy of study:

weight of evidence

Study period:

April 2019

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: assessment of the acid or alkaline reserve in accordance with (EC) No 1907/2006, Annex VII, 8.1

Qualifier:

no guideline followed

Principles of method if other than guideline:

an assessment of the alkaline reserve is performed based on the calculated pKb values

GLP compliance:

no

Specific details on test material used for the study:

only structural features used for conclusion,
Smiles notation: C(CCCCCCN)CCCCCN

Vehicle controls validity:

not applicable

Negative controls validity:

not applicable

Positive controls validity:

not applicable

Remarks on result:

other: corrosivity predicted based on alkality

Due to the high pka values which are in the range of Ammonia or Aminomethane, and the substance being dibasic, the substance is readily deprotonated in aqueous media and a high pH therefore results. Like other Amines, high corrosivity towards biological material is expected and the substance is classified accordingly.

The alkaline reserve is assumed to be high as the substance is identified as a medium to strong base and therefore a high amount of acid will be needed for neutralisation.

Interpretation of results:

Category 1 (corrosive) based on GHS criteria

Conclusions:

Due to the structure of the substance (aliphatic amine) and the calculated pKa values, the substance is considered corrosive.

Reference 2

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

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

Specific details on test material used for the study:

in silico prediction only

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

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)

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.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed (corrosive)

Eye irritation

Link to relevant study records

Reference

Endpoint:

eye irritation: in vitro / ex vivo

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance is classified as skin corrosion, leading to classification as serious eye damage (Category 1)

Endpoint conclusion

Endpoint conclusion:

adverse effect observed (irreversible damage)

Respiratory irritation

Endpoint conclusion

Endpoint conclusion:

adverse effect observed (irritating)

Additional information

Endpoint conclusion on respiratory irritation is derived from classification for skin corrosion.

Justification for classification or non-classification

The available information is conclusive and sufficient for classifiaction as skin corrosion, cat. 1.

In conclusion, the substance is classified as eye damage, cat. 1