Registration Dossier
Registration Dossier
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EC number: 215-892-9 | CAS number: 1445-45-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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).
Referenceopen allclose all
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
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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