2-Propenenitrile, reaction products with 1,3-benzenedimethanamine

Endpoint summary

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)