4-(aminomethyl)octane-1,8-diamine

Skin irritation / corrosion

Administrative data

Endpoint:

skin corrosion: in vitro / ex vivo

Type of information:

(Q)SAR

Adequacy of study:

key study

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
Danish QSAR Group at DTU Food.
2. MODEL (incl. version number)
SciQSAR version 3.1.00.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
SEE QMRF
5. APPLICABILITY DOMAIN
The definition of the applicability domain consists of two components; the definition in SciQSAR and the inhouse
further refinement algorithm on the output from SciQSAR to reach the final applicability domain call.
1. SciQSAR
The first criterion for a prediction to be within the models applicability domain is that all of the descriptor
values for the test compound can be calculated by SciQSAR. If SciQSAR cannot calculate each descriptor
value for the test chemical no prediction value is given by SciQSAR and it is considered outside the model’s
applicability domain.
2. The Danish QSAR group
The Danish QSAR group has applied a stricter definition of applicability domain for its SciQSAR models. In
addition to the applicability domain definition made by SciQSAR a second criterion has been applied for
predictions generated from (Q)SAR models with a binary endpoint. For each prediction SciQSAR calculates
the probability (p) for the test compound’s membership in one of the two outcome classes (positive or
negative). The probability of membership in a class is a measure of how well training set knowledge is able
to discriminate a positive prediction from a negative prediction within the nearest space of the subject
compound‐vector. The probability of membership value is also a measure of the degree of confidence of a
prediction. The Danish QSAR group uses this probability for a prediction to further define the model’s
applicability domain. Only positive predictions with a probability equal to or greater than 0.7 and negative
predictions with a probability equal to or less than 0.3 are accepted. Positive predictions with a probability
between 0.5 and 0.7 as well as negative predictions with a probability between 0.3 and 0.5 are considered
outside the model’s applicability domain. When these predictions are wed out the accuracy of the model in
general increases at the expense of reduced model coverage. Furthermore, as SciQSAR does not define a
structural domain, only predictions which were within either Leadscope structural domain (defined as at
least one training set chemical within a Tanimoto distance of 0.7) or CASE Ultra structural domain (no
unknown fragments for negatives and maximum 1 unknown fragment for positives) were defined as being
inside the SciQSAR applicability domain.
6. ADEQUACY OF THE RESULT

Data source

Reference

Reference Type:

other:

Title:

QSAR prediction

Author:

REACH24H CONSULTING GROUP

Year:

2022

Bibliographic source:

QSAR Group at DTU Food;
Danish National Food Institute at the Technical University of Denmark;
http://qsar.food.dtu.dk/;
[e-mail]

Report date:

2022

Materials and methods

Test guideline

Qualifier:

no guideline required

Principles of method if other than guideline:

- Software tool(s) used including version:
DANISH QSAR
- Model(s) used:
see QMRF

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

4-(aminomethyl)octane-1,8-diamine

EC Number:

216-392-3

EC Name:

4-(aminomethyl)octane-1,8-diamine

Cas Number:

1572-55-0

Molecular formula:

C9H23N3

IUPAC Name:

4-(aminomethyl)octane-1,8-diamine

Test material form:

liquid

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source (i.e. manufacturer or supplier) and lot/batch number of test material:
Manufacturer: Ascend Performance Materials Inc.
Lot no.: 1205635
- Purity, including information on contaminants, isomers, etc.:
100%



STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material:
Ambient
- Stability and homogeneity of the test material in the vehicle/solvent under test conditions (e.g. in the exposure medium) and during storage:
stable
- Stability in the medium, i.e. sensitivity of the test material to hydrolysis and/or photolysis:
stable
- Solubility and stability of the test material in the solvent/vehicle and the exposure medium:
highly soluble
- Reactivity of the test material with the incubation material used (e.g. plastic ware):
non-reactive

TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing (e.g. warming, grinding):
none
- Preliminary purification step (if any):
none

In vitro test system

Source species:

rabbit

Results and discussion

In vitro

Results

Irritation / corrosion parameter:

other:

Value:

1

Vehicle controls validity:

not applicable

Negative controls validity:

not applicable

Positive controls validity:

not applicable

Remarks on result:

other: No units, 1 for positives and 0 for negatives

Applicant's summary and conclusion

Interpretation of results:

Category 1 (corrosive) based on GHS criteria

Conclusions:

The prediction os positive for the skin irritation, and for the conservative consideration, a Category 1 (corrosive) is assigned