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Environmental fate & pathways

Hydrolysis

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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
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
HYDROWIN v2:00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer.

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on material 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:
other:
Version / remarks:
REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: HYDROWIN v2:00
Full reference and details of the used formulas can be found in:
Mill, T., Haag, W., Penwell, P., Pettit, T. and Johnson, H. "Environmental Fate and Exposure Studies Development of a PC-SAR for Hydrolysis: Esters, Alkyl Halides and Epoxides". EPA Contract No. 68-02-4254: SRI International (1987).
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Estimation method (if used):
- Total Kb for pH > 8: 1.279E-001 L/mol sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: HYDROWIN v2.00
Transformation products:
not specified
pH:
7
Temp.:
25 °C
DT50:
11.656 yr
pH:
8
Temp.:
25 °C
DT50:
1.166 yr

For detailed information on the results please refer to the attached report. The results refer to the uncharged molecule.

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
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
HYDROWIN v2:00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer.

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on material 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:
other:
Version / remarks:
REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: HYDROWIN v2:00
Full reference and details of the used formulas can be found in:
Mill, T., Haag, W., Penwell, P., Pettit, T. and Johnson, H. "Environmental Fate and Exposure Studies Development of a PC-SAR for Hydrolysis: Esters, Alkyl Halides and Epoxides". EPA Contract No. 68-02-4254: SRI International (1987).
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Estimation method (if used):
- Total Kb for pH > 8: 1.279E-001 L/mol sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: HYDROWIN v2.00
Transformation products:
not specified
pH:
7
Temp.:
25 °C
DT50:
5.828 yr
pH:
8
Temp.:
25 °C
DT50:
212.874 d

For detailed information on the results please refer to the attached report. The results refer to the uncharged molecule.

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
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
HYDROWIN v2:00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer.

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on material 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:
other:
Version / remarks:
REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: HYDROWIN v2:00
Full reference and details of the used formulas can be found in:
Mill, T., Haag, W., Penwell, P., Pettit, T. and Johnson, H. "Environmental Fate and Exposure Studies Development of a PC-SAR for Hydrolysis: Esters, Alkyl Halides and Epoxides". EPA Contract No. 68-02-4254: SRI International (1987).
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Estimation method (if used):
- Total Kb for pH > 8: 1.279E-001 L/mol sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: HYDROWIN v2.00
Transformation products:
not specified
pH:
7
Temp.:
25 °C
DT50:
7.771 yr
pH:
8
Temp.:
25 °C
DT50:
283.832 d

For detailed information on the results please refer to the attached report. The results refer to the uncharged molecule.

Description of key information

Hydrolysis is not a relevant degradation pathway in the environment.

Key value for chemical safety assessment

Additional information

No experimental data are available for hydrolysis of the target substance Fatty acids lanolin, di, tri- and tetraesters with pentaerythritol and rape fatty acid. Therefore, QSAR calculations (HYDROWIN v2.00) were performed with the individual components of the substance. Calculations indicate that hydrolysis is a negligible pathway for the fate of the test substance in the environment. Estimated half-lives of > 5 years at pH 7 and > 212 days at pH 8 were calculated (HYDROWIN v2.00).