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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Description of key information

Based on a Weight of Evidence approach, the substance is predicted to not meet the criteria for classification as a skin irritant according to CLP (EC 1272/2008 as amended).

 

Based on a Weight of Evidence approach, the substance is predicted to be a moderate eye irritant meeting the criteria for classification as an eye irritant Category 2 according to CLP (EC 1272/2008 as amended).

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records

Referenceopen allclose all

Endpoint:
skin irritation: in vivo
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
documentation insufficient for assessment
Justification for type of information:
This endpoint record is part of a Weight of Evidence approach comprising an in vivo study (this record) and three QSAR predictions. All data sources agree in the estimated skin irritation potential (i.e., non-irritating according to EC 1272/2008 as amended) as further explained in the provided endpoint summary.
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to same study
Remarks:
skin sensitization results
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 404 (Acute Dermal Irritation / Corrosion)
GLP compliance:
no
Specific details on test material used for the study:
Haskell No. 9864
Species:
guinea pig
Strain:
not specified
Details on test animals or test system and environmental conditions:
Albino males
Type of coverage:
not specified
Preparation of test site:
shaved
Vehicle:
other: propylene glycol
Controls:
no
Amount / concentration applied:
1 drop (apprx. 0.05 mL) each of a 50% and a 5% suspension (wt/vol) of the test material in propylene glycol were applied.
Duration of treatment / exposure:
Not specified
Observation period:
48 hrs
Number of animals:
10
Details on study design:
1 drop of each suspension (50% or 5%) was applied and lightly rubbed in on the shaved intact shoulder skin.
Irritation parameter:
erythema score
Basis:
mean
Remarks:
10 animals
Time point:
24/48 h
Remarks on result:
not determinable because of methodological limitations
Remarks:
mild irritation in three animals as a 50% suspension
Irritation parameter:
erythema score
Basis:
mean
Remarks:
10 animals
Time point:
24/48/72 h
Remarks on result:
not determinable because of methodological limitations
Remarks:
results only reported for 14 & 48 hours
Irritation parameter:
edema score
Basis:
mean
Remarks:
10 animals
Time point:
24/48 h
Remarks on result:
not determinable because of methodological limitations
Remarks:
mild irritation in three animals as a 50% suspension
Irritation parameter:
edema score
Basis:
mean
Time point:
24/48/72 h
Remarks on result:
not determinable because of methodological limitations
Remarks:
only 24 & 48 hours reported

This study has limitations: duration of the exposure and coverage/dressing information were not provided and the test substance was only tested up to 50%, which did not induce irritation. 

Interpretation of results:
study cannot be used for classification
Conclusions:
This study has limitations: duration of the exposure and coverage/dressing information were not provided, and the test substance was only tested up to 50%, which did not induce irritation.
Endpoint:
skin irritation: in vitro / ex vivo
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
This endpoint record is part of a Weight of Evidence approach comprising an in vivo study and three QSAR predictions (one of which is this record). All data sources agree in the estimated skin irritation potential (i.e., non-irritating according to EC 1272/2008 as amended) as further explained in the provided endpoint summary.
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Guideline:
other: QSAR prediction
Principles of method if other than guideline:
Derek v1.1
Prediction report is attached in IUCLID
GLP compliance:
no
Specific details on test material used for the study:
SMILES: CC2(C1CCC(CC1)(N([N+]2=O)[O-])C)C
Irritation / corrosion parameter:
other: QSAR skin irritation/corrosion
Remarks on result:
other: No alerts were issued by the model.
Interpretation of results:
study cannot be used for classification
Remarks:
part of a Weight of Evidence approach as further explained in the provided endpoint summary
Conclusions:
No alerts for skin irritation were issued by the model.
Executive summary:

The Derek nexus model for skin irritation/corrosion was used. No alerts for skin irritation were issued by the model. Additional supporting documentation is provided in the prediction report attached in IUCLID.

Endpoint:
skin corrosion: in vitro / ex vivo
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
This endpoint record is part of a Weight of Evidence approach comprising an in vivo study and three QSAR predictions (one of which is this record). All data sources agree in the estimated skin irritation potential (i.e., non-irritating according to EC 1272/2008 as amended) as further explained in the provided endpoint summary.
Reason / purpose for cross-reference:
other:
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Guideline:
other: QSAR prediction
Principles of method if other than guideline:
Times v2.28.1.6
Prediction report is attached in IUCLID
GLP compliance:
no
Specific details on test material used for the study:
SMILES: O=[N+]1C(C2CCC(N1[O-])(CC2)C)(C)C
Irritation / corrosion parameter:
other: QSAR skin irritation/corrosion
Remarks on result:
other: No known structural alerts were issued by the model, which indicates that the 34122-40-2 is not corrosive via any mechanism considered by this model.
Interpretation of results:
study cannot be used for classification
Remarks:
part of a Weight of Evidence approach as further explained in the provided endpoint summary
Conclusions:
No known structural alerts were issued by the model, which indicates that the 34122-40-2 is not corrosive via any mechanism considered by this model.
Executive summary:

The Times model for skin irritation/corrosion was used. No known structural alerts were issued by the model, which indicates that the test substance is not corrosive via any mechanism considered by this model. Additional supporting documentation is provided in the prediction report attached in IUCLID.

Endpoint:
skin irritation: in vitro / ex vivo
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
This endpoint record is part of a Weight of Evidence approach comprising an in vivo study and three QSAR predictions (one of which is this record). All data sources agree in the estimated skin irritation potential (i.e., non-irritating according to EC 1272/2008 as amended) as further explained in the provided endpoint summary.
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Guideline:
other: QSAR prediction
Principles of method if other than guideline:
BIOVIA Discovery Studio v4.5
Prediction report is attached in IUCLID
GLP compliance:
no
Specific details on test material used for the study:
SMILES: O=[N+]1C(C2CCC(N1[O-])(CC2)C)(C)C
Irritation / corrosion parameter:
other: QSAR skin irritation/corrosion
Remarks on result:
positive indication of irritation
Remarks:
Prediction: Mild
Interpretation of results:
study cannot be used for classification
Remarks:
part of a Weight of Evidence approach as further explained in the provided endpoint summary
Conclusions:
The model predicts that the test substance will be a mild irritant.
Executive summary:

The BIOVIA model for skin irritation/corrosion was used. The model predicts that the test substance will be a mild irritant. Additional supporting documentation is provided in the prediction report attached in IUCLID.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (not irritating)

Eye irritation

Link to relevant study records

Referenceopen allclose all

Endpoint:
eye irritation: in vivo
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
documentation insufficient for assessment
Justification for type of information:
This endpoint record is part of a Weight of Evidence approach comprising an in vivo study (this record) and three QSAR predictions. All data sources agree in the estimated eye irritation potential (i.e., Eye Irritation Category 2 according to EC 1272/2008 as amended) as further explained in the provided endpoint summary.
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 405 (Acute Eye Irritation / Corrosion)
GLP compliance:
no
Specific details on test material used for the study:
Haskell No. 9864
Species:
rabbit
Strain:
not specified
Details on test animals or tissues and environmental conditions:
Albino
Vehicle:
unchanged (no vehicle)
Controls:
yes, concurrent no treatment
Amount / concentration applied:
10 mg solid test material
Duration of treatment / exposure:
20 secs after treatment, treated eye of one of the test animals was washed. Treated eye of other test animal was not washed.
Observation period (in vivo):
At 1 and 4 hrs after treatment then again at 1, 2, and 3 days
Number of animals or in vitro replicates:
2
Details on study design:
10 mg of solid test material was placed into the right conjunctival sac of each of two albino rabbits. Twenty seconds after contact, one treated eye was washed with tap water for one minute. The treated eye of the other rabbit was not washed. Observations of the cornea, iris and conjunctive. were made with a hand-slit lamp at one and four hours and at one, two, and three days. A biomicroscope and 5% aqueous fluorescein stain were used at examinations after the day of treatment.
Irritation parameter:
cornea opacity score
Basis:
mean
Remarks:
2 animals
Time point:
24/48/72 h
Remarks on result:
not determinable because of methodological limitations
Remarks:
no corneal effect reported
Irritation parameter:
cornea opacity score
Basis:
mean
Remarks:
2 animals
Time point:
other: 1hr, 4 hrs, 24 hrs, 48 hrs, 72 hrs
Remarks on result:
not determinable because of methodological limitations
Remarks:
no corneal effect reported
Irritation parameter:
iris score
Basis:
mean
Remarks:
2 animals
Time point:
24/48/72 h
Remarks on result:
not determinable because of methodological limitations
Remarks:
no iritic effect reported
Irritation parameter:
iris score
Basis:
mean
Remarks:
2 animals
Time point:
other: 1hr, 4 hrs, 24 hrs, 48 hrs, 72 hrs
Remarks on result:
not determinable because of methodological limitations
Remarks:
no iritic effect reported
Irritation parameter:
conjunctivae score
Basis:
mean
Remarks:
2 animals
Time point:
24/48/72 h
Remarks on result:
no indication of irritation
Remarks:
Mild redness 4 hours - 2 day; slight discharge 1-4 hours
Irritation parameter:
conjunctivae score
Basis:
mean
Remarks:
2 animals
Time point:
other: 1hr, 4 hrs, 24 hrs, 48 hrs, 72 hrs
Remarks on result:
not determinable because of methodological limitations
Remarks:
Mild redness 4 hours - 2 day; slight discharge 1-4 hours
Irritation parameter:
chemosis score
Basis:
mean
Remarks:
2 animals
Time point:
other: 1hr, 4 hrs, 24 hrs, 48 hrs, 72
Remarks on result:
not determinable because of methodological limitations
Remarks:
Mild redness 4 hours - 2 day; slight discharge 1-4 hours
Irritation parameter:
chemosis score
Basis:
mean
Remarks:
2 animals
Time point:
24/48/72 h
Remarks on result:
not determinable because of methodological limitations
Remarks:
Mild redness 4 hours - 2 day; slight discharge 1-4 hours
Irritant / corrosive response data:
The test substance produced transient mild to minimal conjunctival irritation with no corneal or iritic effect in unwashed and washed rabbit eyes. Both eyes were normal within 4 hours to 3 days. Only temporary mild to minimal ocular effects occurred; however, as in the case of all chemicals, eye contact with this material should be avoided. In case of eye contact, good hygienic practice would be to flush copiously with water.
Interpretation of results:
study cannot be used for classification
Remarks:
part of a Weight of Evidence approach as further explained in the provided endpoint summary
Conclusions:
The test substance produced transient mild to minimal conjunctival irritation with no corneal or iritic effect in unwashed and washed rabbit eyes. Both eyes were normal within 4 hours to 3 days. Only temporary mild to minimal ocular effects occurred; however, as in the case of all chemicals, eye contact with this material should be avoided. In case of eye contact, good hygienic practice would be to flush copiously with water.
Endpoint:
eye irritation: in vitro / ex vivo
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
This endpoint record is part of a Weight of Evidence approach comprising an in vivo study and three QSAR predictions (one of which is this record). All data sources agree in the estimated eye irritation potential (i.e., Eye Irritation Category 2 according to EC 1272/2008 as amended) as further explained in the provided endpoint summary.
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Guideline:
other: QSAR prediction
Principles of method if other than guideline:
Derek v1.1
Prediction report is attached in IUCLID
GLP compliance:
no
Specific details on test material used for the study:
SMILES: CC2(C1CCC(CC1)(N([N+]2=O)[O-])C)C
Irritation parameter:
other: QSAR eye irritation/corrosion
Remarks on result:
other: No alerts were issued by the model.
Interpretation of results:
study cannot be used for classification
Remarks:
part of a Weight of Evidence approach as further explained in the provided endpoint summary
Conclusions:
No alerts for eye irritation were issued by the model.
Executive summary:

The Derek nexus model for eye irritation/corrosion was used. No alerts for eye irritation were issued by the model. Additional supporting documentation is provided in the prediction report attached in IUCLID.

Endpoint:
eye irritation: in vitro / ex vivo
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
This endpoint record is part of a Weight of Evidence approach comprising an in vivo study and three QSAR predictions (one of which is this record). All data sources agree in the estimated eye irritation potential (i.e., Eye Irritation Category 2 according to EC 1272/2008 as amended) as further explained in the provided endpoint summary.
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Guideline:
other: QSAR prediction
Principles of method if other than guideline:
Times v.2.28.1.6
Toolbox prediction report is attached in IUCLID
GLP compliance:
no
Specific details on test material used for the study:
SMILES: O=[N+]1C(C2CCC(N1[O-])(CC2)C)(C)C
Irritation parameter:
other: QSAR eye irritation model
Remarks on result:
other: No known structural alerts were issued by the model, which indicates that the test substance is not corrosive via any mechanism considered by this model.
Interpretation of results:
study cannot be used for classification
Remarks:
part of a Weight of Evidence approach as further explained in the provided endpoint summary
Conclusions:
No known structural alerts were issued by the model, which indicates that the test substance is not corrosive via any mechanism considered by this model.
Executive summary:

The Times model for in vivo eye irritation was used. No known structural alerts were issued by the model, which indicates that the test substance is not corrosive via any mechanism considered by this model. Additional supporting documentation is provided in the prediction report attached in IUCLID.

Endpoint:
eye irritation: in vitro / ex vivo
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
This endpoint record is part of a Weight of Evidence approach comprising an in vivo study and three QSAR predictions (one of which is this record). All data sources agree in the estimated eye irritation potential (i.e., Eye Irritation Category 2 according to EC 1272/2008 as amended) as further explained in the provided endpoint summary.
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Reason / purpose for cross-reference:
reference to other study
Remarks:
part of a Weight of Evidence approach
Guideline:
other: QSAR prediction
Principles of method if other than guideline:
BIOVIA Discovery Studio v4.5
Prediction report is attached in IUCLID
GLP compliance:
no
Specific details on test material used for the study:
SMILES: O=[N+]1C(C2CCC(N1[O-])(CC2)C)(C)C
Irritation parameter:
other: QSAR eye irritation model
Remarks on result:
positive indication of irritation
Remarks:
Prediction: Moderate
Interpretation of results:
study cannot be used for classification
Remarks:
part of a Weight of Evidence approach as further explained in the provided endpoint summary
Conclusions:
The model predicts that the test substance will be a moderate irritant.
Executive summary:

The BIOVIA model for ocular irritancy was used. The model predicts that the test substance will be a moderate irritant. Additional supporting documentation is provided in the prediction report attached in IUCLID.

Endpoint conclusion
Endpoint conclusion:
adverse effect observed (irritating)

Respiratory irritation

Endpoint conclusion
Endpoint conclusion:
no study available

Additional information

Skin Irritation

Skin irritation was assed as part of a Weight of Evidence approach comprising an in vivo study and three QSAR predictions. The in vivo study has limitations: duration of the exposure and coverage/dressing information were not provided. This in vivo study reported that the maximum concentration of test substance, 50%, tested did not induce irritation.  The BIOVIA model for skin irritation/corrosion predicts that the test substance will be a mild irritant (i.e., UN GHS Category 3 which is non-classifiable according to EU CLP criteria). The Times model for skin irritation/corrosion reported no known structural alerts, which indicates that the test substance is not corrosive via any mechanism considered by this model. The Derek nexus model for skin irritation/corrosion reported no alerts for skin irritation.

Based on a Weight of Evidence comprising an in vivo study and three QSAR predictions, TAOBN can be conservatively considered to be a mild skin irritant which does not meet the criteria for classification as a skin irritant according to CLP (EC 1272/2008 as amended).

Eye Irritation

Eye irritation was assed as part of a Weight of Evidence approach comprising an in vivo study and three QSAR predictions. The in vivo study has limitations: only one animal (unwashed) was tested; a confirmatory test in a second animal was not performed; a scoring scale was not provided; and scores were not provided in numerical values. The test substance produced transient mild to minimal conjunctival irritation with no corneal or iritic effect in unwashed and washed rabbit eyes. Both eyes were normal within 4 hours to 3 days. Only temporary mild to minimal ocular effects occurred. The BIOVIA model for ocular irritancy predicts that the test substance will be a moderate irritant (i.e., EU CLP Category 2). The Times model for in vivo eye irritation reported no known structural alerts, which indicates that the test substance is not corrosive via any mechanism considered by this model. The Derek nexus model for eye irritation/corrosion reports no alerts for eye irritation.

Based on a Weight of Evidence comprising an in vivo study and three QSAR predictions, TAOBN can be conservatively considered to be moderately irritating which meets the criteria for classification as an eye irritant Category 2 substance according to CLP (EC 1272/2008 as amended).

Justification for classification or non-classification

Based on a Weight of Evidence approach, the substance is predicted to not meet the criteria for classification as a skin irritant according to CLP (EC 1272/2008 as amended).

 

Based on a Weight of Evidence approach, the substance is predicted to be a moderate eye irritant meeting the criteria for classification as an eye irritant Category 2 according to CLP (EC 1272/2008 as amended).