Registration Dossier

Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2017-12-11
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:
Please refer to the reports attached under 'Attached Justification'
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EpiSuite v4.11
- Model(s) used: KOWWIN v1.68
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Analytical method:
other: QSAR
Type:
log Pow
Partition coefficient:
1.13
Temp.:
25 °C
Remarks on result:
other: see 'Remraks'
Remarks:
The logKow at 25°C was predicted to be 1.13 by the QSAR model KOWWIN v.1.68 (US EPA, 2000)
Conclusions:
A logKow of 1.13 at 25 °C was calculated for trimethyl orthoacetate by the QSAR tool KOWWIN v1.68 (US EPA, 2012).
Executive summary:

LogKow was calculated for trimethyl orthoacetate using KOWWIN v1.68, which is implemented in the tool EpiSuite v4.11 (US EPA, 2012). A logKow of 1.13 at 25 °C was calculated for trimethyl orthoacetate.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: peer-reviewed handbooks
Qualifier:
according to guideline
Guideline:
other: no data
Deviations:
not specified
Principles of method if other than guideline:
The information does not come from a test report and the minimum fields cannot be filled in.
GLP compliance:
not specified
Key result
Type:
log Pow
Partition coefficient:
-0.17
Temp.:
25 °C
Conclusions:
Log Pow = -0.17
Executive summary:

According to the CRC Handbook of Chemistry and Physics, the Log Pow of Acetic acid is -0.17.

No further details are reported in the handbook on the determination. Reported value is assumed to have been determined at STP (20°C, 101.3 kPa).

Description of key information

Study scientifically not necessary because Trimethyl orthoacetate (TMOA) is rapidly hydrolysed to methanol and acetic acid in the presence of water at pH 4, 7 and 9 at 50°C. Therefore a calculated value for log P as well as details on the calculation method are provided beside supporting information on the log P from hydrolysis products:

log Kow Trimethyl orthoacetate (TMOA): 1.13 (calculated by the QSAR tool KOWWIN v1.68 (US EPA, 2012)

log Kow Methanol: -0.77 (Smith et al. 1999, Food Chem. Toxicol. 38; 7 (2000))

log Kow Acetic acid: -0.17 (CRC Handbook of Chemistry and Physics, 89th Edition (2008))

Key value for chemical safety assessment

Log Kow (Log Pow):
1.13
at the temperature of:
25 °C

Additional information