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Description of key information

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records
Reference
Endpoint:
acute toxicity: oral
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:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR and read-across: TIMES AOT model and TB read-across predictions
GLP compliance:
no
Sex:
not specified
Dose descriptor:
LD50
Effect level:
ca. 917 mg/kg bw
Based on:
other: QSAR and read-across
Remarks on result:
other: QSAR read-across
Interpretation of results:
Toxicity Category IV
Remarks:
Migrated information H302 Criteria used for interpretation of results: EU
Conclusions:
• Documented data is only found for constituent MXDA: in vivo LD50 data: 929 mg/kg (category 4 according to the CLP/GHS classification). This is supported by the TIMES AOT model and TB read across predictions. The experimental and predicted data fall into the same toxic category.
• Based on TIMES AOT model and TB read-across predictions:
o Constituents A and C are predicted to belong to hazard category 4 according to CLP/GHS classification.
o Constituents B, D and E are GHS hazard category 5/ CLP not classified.
• The predicted acute oral toxicity of UVCB 2-Propenenitrile, reaction products with 1,3-benzenedimethanamine (CAS RN: 90530-16-8) is 917 mg/kg (CLP/GHS hazard category 4).
Executive summary:

The predicted acute oral toxicity of UVCB 2-Propenenitrile, reaction products with 1,3-benzenedimethanamine (CAS RN: 90530-16-8) is 917 mg/kg (CLP/GHS hazard category 4: H302)

Endpoint conclusion
Endpoint conclusion:
adverse effect observed
Dose descriptor:
LD50
Value:
917 mg/kg bw
Quality of whole database:
QSAR prediction

Acute toxicity: via inhalation route

Link to relevant study records
Reference
Endpoint:
acute toxicity: inhalation
Type of information:
migrated information: read-across based on grouping of substances (category approach)
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
Principles of method if other than guideline:
QSAR TOOLBOX - application of chemical category approach for predicting
GLP compliance:
no
Test type:
other: QSAR and read-across
Sex:
not specified
Dose descriptor:
LC50
Effect level:
ca. 1.85 mg/L air
Based on:
other: read-across category approach
Remarks on result:
other: read-across category approach
Interpretation of results:
Toxicity Category IV
Remarks:
Migrated information H332 Criteria used for interpretation of results: EU
Conclusions:
• Experimental LC50 inhalation data is found for constituent MXDA. It is classified in hazard Category 4.
• Read-across analysis was used for acute inhalation toxicity assessment of constituents A-E. Data category approach was applied for collecting analogues. The performed read-across predictions were focused on the main chemical functionalities present in the target chemicals. Based on the worst read-across prediction all constituents are categorized as Category 4 according to the physical state (CLP/GHS classification).
• Based on the worst-case scenario read-across prediction and applied additive formulate the acute inhalation toxicity of the UVCB 2-Propenenitrile, reaction products with 1,3-benzenedimethanamine is evaluated as 1.85 mg/L air. According to the obtained value, the UVCB is categorized as a Category 4.
Executive summary:

·        Based on the worst-case scenario read-across prediction and applied additive formulate the acute inhalation toxicity of the UVCB 2-Propenenitrile, reaction products with 1,3-benzenedimethanamineis evaluated as1.85 mg/L air. According to the obtained value, the UVCB is categorized as a Category 4 (H332).

Endpoint conclusion
Endpoint conclusion:
adverse effect observed
Dose descriptor:
LC50
Value:
1 850 mg/m³
Quality of whole database:
read-across category approach prediction

Acute toxicity: via dermal route

Link to relevant study records
Reference
Endpoint:
acute toxicity: dermal
Type of information:
migrated information: read-across based on grouping of substances (category approach)
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
Principles of method if other than guideline:
QSAR TOOLBOX - application of chemical category approach for predicting acute dermal toxicity
GLP compliance:
no
Sex:
not specified
Dose descriptor:
LD50
Effect level:
ca. 1 492.53 mg/kg bw
Based on:
other: read-across category approach
Remarks on result:
other: read-across category approach
Interpretation of results:
Toxicity Category IV
Remarks:
Migrated information H312 Criteria used for interpretation of results: EU
Conclusions:
• Experimental LD50 dermal data is found for constituent MXDA. It is classified in the GHS acute toxicity hazard Category 5.
• Toolbox read-across analysis was used for acute dermal toxicity assessment of 2-Propenenitrile, reaction products with 1,3-benzenedimethanamine constituents A, B, C, D and E. The performed read-across predictions were focused on the main chemical functionalities present in the target chemicals. Based on the worst case-scenario constituents A, B, and D are categorized in the Category 4 and constituents C and E are categorized as Category 5 according to the GHS classification.
• However, analysis of the structural analogues found in the literature classified constituents A to E in GHS Category 4.
• Based on the worst-case scenario read-across prediction and the applied additive formula for the acute dermal toxicity of UVCB 2-Propenenitrile, reaction products with 1,3-benzenedimethanamine is evaluated as 1492. 53 mg/kg. This value falls in GHS/CLP Category 4.
Executive summary:

2-Propenenitrile, reaction products with 1,3-benzenedimethanamineis evaluated as LD50: 1492. 53 mg/kg. CLP: Acut tox dermal category 4 H312

Endpoint conclusion
Endpoint conclusion:
adverse effect observed
Dose descriptor:
LD50
Value:
1 492.53 mg/kg bw

Additional information

Justification for selection of acute toxicity – oral endpoint
QSAR prediction

Justification for classification or non-classification

CLP acut tox oral category 4 (H302)

CLP acut tox inahlation category 4 (H332)

CLP acut tox dermal category 4 (H312)