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Environmental fate & pathways

Hydrolysis

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Reference
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:
3 589.35 d
pH:
7
Temp.:
25 °C
DT50:
29.258 d
pH:
9
Temp.:
25 °C
DT50:
0.293 d

Description of key information

9.8 - 10.8 y at pH 4

29 d at pH 7

0.29 d at pH 9

Key value for chemical safety assessment

Additional information

The potential for abiotic degradation via hydrolysis was calculated for the two main constituents of the substance using the hydrolysis model incorporated in the calculator SPARC v4.6. The calculated half- lives were 9.8 - 10.8 y at pH 4, approx. 29 d at pH 7 and 0.29 d for both constituents at pH 9. The results show that the hydrolysis potential of the components increases with pH.

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