Ethyl undec-10-enoate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

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: Kowwin v.1.68
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 KOWWIN v1.68, 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

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

5.15

Remarks on result:

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

MOL FOR: C13 H24 O2

MOL WT : 212.34

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

 Frag | 9 | -CH2-  [aliphatic carbon]               | 0.4911 | 4.4199

 Frag | 1 | =CH2   [olefinic carbon]                | 0.5184 | 0.5184

 Frag | 1 | =CH- or =C< [olefinc carbon]            | 0.3836 | 0.3836

 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  =  5.1477

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

 

Conclusions:

The substance fits in the applicability domain of the model. The prediction is valid and can be used for classification and risk assessment.

Reference 2

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data from handbook or collection of data.

Principles of method if other than guideline:

No more details available, database match.

GLP compliance:

no

Type of method:

other: estimated by calculation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

5.15

Estimated value, no data available for temperature and pH.

Description of key information

log Pow = 5.15. 

Key value for chemical safety assessment

Log Kow (Log Pow):

5.15

Additional information

The log Pow of the substance Ethyl undecylenate (CAS 692 -86 -4) was estimated by QSAR calculation with KOWWIN (v1.68). SCR database result (logPow = 5.15) is supporting.