Ethyl undec-10-enoate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted calculation method

Justification for type of information:

11. SOFTWARE: EPIsuite 4.11
2. MODEL:WATERNT Program (v1.01)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
calculated for representative constituents as defined in section 1.2

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

Principles of method if other than guideline:

Calculation based on WaterNT (v1.01), Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: QSAR

Water solubility:

1.426 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR result, therefore, temperature and pH are not available

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted calculation method

Justification for type of information:

1. SOFTWARE: EPIsuite 4.11
2. MODEL: (WSKOW v1.42)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
calculated for representative constituents as defined in section 1.2

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

Principles of method if other than guideline:

Calculation based on WSKOW v1.42, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: QSAR

Water solubility:

1.517 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR result, therefore, temperature and pH are not available

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Description of key information

WS = 1.5 mg/L at 25 °C (QSAR prediction)

Additional information

The water solubility of the substance Ethyl undecylenate (CAS 692-86-4) was estimated by QSAR calculation with WSKOW (v1.42) and WATERNT v1.01.