Oligo

Hydrolysis

Link to relevant study record(s)

Reference

Reference 1

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

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: 6.204E-002 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:

3.54 yr

pH:

8

Temp.:

25 °C

DT50:

129.3 d

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

Reference 2

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

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: 1.241E-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:

1.77 yr

pH:

8

Temp.:

25 °C

DT50:

64.65 d

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

Reference 3

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

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:
ESTER: R1-C(=O)-O-R2
Kb hydrolysis at atom # 18: 6.204E-002 L/mol-sec

ESTER: R1-C(=O)-O-R2
Kb hydrolysis at atom # 29: 9.421E-003 L/mol-sec

ESTER: R1-C(=O)-O-R2
Kb hydrolysis at atom # 52: 6.204E-002 L/mol-sec

ESTER: R1-C(=O)-O-R2
Kb hydrolysis at atom # 77: 2.141E-002 L/mol-sec

ESTER: R1-C(=O)-O-R2
Kb hydrolysis at atom #100: 2.141E-002 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:

1.25 yr

pH:

8

Temp.:

25 °C

DT50:

45.5 d

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

Description of key information

DT50: 45.5 - 129 d under environmental conditions (Hydrowin v2.00)

Additional information

Hydrolytic degradation is not considered to be a relevant degradation pathway in the environment. QSAR calculations using Hydrowin v2.00 indicate hydrolysis half-life of 45.5 - 129 d at 25 °C under environmental conditions. The functional group of the substance is an ester-group which is represented in the training set. Thus, the prediction is valid and is considered adequate for the regulatory purpose under Regulation (EC) No 1907/2006.