Isopropyl 2-ethylhexanoate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

January 29th, 2018

Reliability:

1 (reliable without restriction)

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:

The experimental study provided only a 'greater than' value, of limited use for risk assessment, so this calculated value is considered to be more reliable.
1. SOFTWARE
iSafeRat® HA-QSAR toolbox v2.4
2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.8
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCC(CC)C(=O)OC(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QPRF
6. ADEQUACY OF THE RESULT
See attached QPRF

Cross-reference

Reason / purpose for cross-reference:

reference to other study

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

2 to 30 August 2017.

Reliability:

3 (not reliable)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

The test method gave only a 'greater than' result of >4.04.
The analytical determination is not reliable: in the water phase (blank pre-saturated and test layer), octanol peak is tailing, hiding the substance signal, giving poor resolution and a higher limit of quantitation (LoQ). The water phase is diluted for analysis, giving a lower LoQ, and only a limit value.
For these reasons, a calculated value was considered more reliable (see cross-reference).

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

not specified

GLP compliance:

no

Other quality assurance:

ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

gas chromatography

mass spectrometry

Type:

log Pow

Partition coefficient:

> 4.04

Temp.:

25 °C

pH:

6.1 - 7.3

Conclusions:

Log Pow >4.04 at 25 °C, but 'greater than value' of limited value for evaluation and risk assessment.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

not applicable

Remarks:

QSAR model.

Principles of method if other than guideline:

The iSafeRat® HA-QSAR predicts log KOW using the chemical structure as an input.
The method is termed as “the Core-Centered Substitution Method” (C2SM) and is
based on a substitution-based approach, a methodology which has been commonly
implemented for the estimation of log KOW and is readily found in the literature.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Isopropyl 2-ethylhexanoate

EC Number:

266-549-5

EC Name:

Isopropyl 2-ethylhexanoate

Cas Number:

67024-46-8

Molecular formula:

C11H22O2

IUPAC Name:

isopropyl 2-ethylhexanoate

Test material form:

liquid

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

4.4

Temp.:

25

Remarks on result:

other: pH not available for QSAR study.

Applicant's summary and conclusion

Conclusions:

The log KOW is calculated as follows: 4.4 at 25°C.