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EC number: 500-734-6 | CAS number: 162492-01-5
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance is highly insoluble in water
- Endpoint:
- hydrolysis
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ARChem SPARC. version 4.6
2. MODEL
Hydrolysis
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".
5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: SPARC v4.6
- Model(s) used: Hydrolysis (calculation with use of SPARC pKa online calculator v4.6, chemical reactivity models for estimation of hydrolysis rate constant.)
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'. - GLP compliance:
- no
- Estimation method (if used):
- - Temperature for which rate constant was calculated: 25 °C
- Computer programme: SPARC v4.6 - Transformation products:
- not specified
- pH:
- 4
- Temp.:
- 25 °C
- DT50:
- 695 d
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- 11.14 d
- pH:
- 9
- Temp.:
- 25 °C
- DT50:
- 0.11 d
- Endpoint:
- hydrolysis
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ARChem SPARC. version 4.6
2. MODEL
Hydrolysis
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".
5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: SPARC v4.6
- Model(s) used: Hydrolysis (calculation with use of SPARC pKa online calculator v4.6, chemical reactivity models for estimation of hydrolysis rate constant.)
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'. - GLP compliance:
- no
- Estimation method (if used):
- - Temperature for which rate constant was calculated: 25 °C
- Computer programme: SPARC v4.6 - Transformation products:
- not specified
- pH:
- 4
- Temp.:
- 25 °C
- DT50:
- 1 043 d
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- 16.72 d
- pH:
- 9
- Temp.:
- 25 °C
- DT50:
- 0.17 d
- Endpoint:
- hydrolysis
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ARChem SPARC. version 4.6
2. MODEL
Hydrolysis
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".
5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: SPARC v4.6
- Model(s) used: Hydrolysis (calculation with use of SPARC pKa online calculator v4.6, chemical reactivity models for estimation of hydrolysis rate constant.)
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'. - GLP compliance:
- no
- Estimation method (if used):
- - Temperature for which rate constant was calculated: 25 °C
- Computer programme: SPARC v4.6 - Transformation products:
- not specified
- pH:
- 4
- Temp.:
- 25 °C
- DT50:
- 521 d
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- 8.36 d
- pH:
- 9
- Temp.:
- 25 °C
- DT50:
- 0.08 d
Referenceopen allclose all
Description of key information
Data waiving: the substance is poorly soluble in water (< 0.54 mg/L, 20 °C, OECD 105)
Half-life = 8.36 – 16.72 d (pH 7, 25 °C, SPARC v4.6)
Key value for chemical safety assessment
Additional information
There is no experimental study available, in which the half-life of Hexamethylene diisocyanate, trimers, reaction products with 2-hydroxyethyl acrylate (CAS 162492-01-5) was determined. However, according to the REACh Regulation (EC) No 1907/2006 (Annex VIII, 9.2.2.1) the study does not need to be conducted since the substance is poorly soluble in water (< 0.54 mg/L, 20 °C, OECD 105) and it is technically not possible to establish a suitable analytical method.
Nonetheless, the hydrolysis half-lives of the three main constituents were calculated by (Q)SAR using the commercial hydrolysis model in SPARC v4.6, and the results are reported as supporting information.
The calculated half-life of constituent 1 is 695 d at pH 4, 11.14 d at pH 7 and 0.11 d at pH 9. The calculated half-life of constituent 2 is 1043 d at pH 4, 16.72 d at pH 7 and 0.17 d at pH 9. The calculated half-life of constituent 3 is 521 d at pH 4, 8.36 d at pH 7 and 0.08 d at pH 9. The results indicate that the constituents are hydrolytically stable at pH 4 and pH 7 but quickly hydrolyse at pH9 (DT50 < 24 h). Overall, the substance is expected to hydrolyse slowly under environmental conditions.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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