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EC number: 223-225-8 | CAS number: 3775-29-9
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- This study was conducted between 21 April 2017 and 03 June 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 13 April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- EC No. 440/2008 of 30 May 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Information as provided by the Sponsor.
Identification: 2-methylene-1, 3-propanediol diacetate
(CAS: 3775-29-9)
Appearance/Physical state: Clear colorless liquid
Batch: 20160308(-88)
Purity: 99.7%
Expiry date: 31 March 2019
Storage conditions: Room temperature in the dark
[Stored at approximate 4 °C between 02 September 2016 and 08 February 2017, room temperature after this time] - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.15
- Temp.:
- 25 °C
- pH:
- 6.4
- Details on results:
- Preliminary Estimate
The log10 Pow was calculated to be: 1.3 - Conclusions:
- The partition coefficient of the test item has been determined to be 14.0, log10 Pow 1.15
- Executive summary:
The general physico-chemical properties of 2-methylene-1, 3-propanediol diacetate (CAS: 3775-29-9) have been determined.
Partition Coefficient - 14.0, log10Pow1.15, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Reference
Definitive Test
Calibration
The retention times of the dead time and the retention times, capacity factors (k') and log10Powvalues for the reference standards are shown in the following tables:
Table 2
Dead time |
Retention Time (mins) |
Mean retention time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
3.120 |
3.120 |
3.120 |
Table 3
Standard |
Retention time (mins) |
Capacity factor (k') |
Log10k' |
Log10Pow |
||
Injection 1 |
Injection 2 |
Mean |
||||
2-Butanone |
3.999 |
3.999 |
3.999 |
0.282 |
-0.550 |
0.3 |
Benzyl alcohol |
4.718 |
4.708 |
4.713 |
0.511 |
-0.292 |
1.1 |
Benzonitrile |
5.500 |
5.496 |
5.498 |
0.762 |
-0.118 |
1.6 |
Benzene |
8.465 |
8.460 |
8.462 |
1.71 |
0.234 |
2.1 |
Toluene |
13.003 |
13.013 |
13.008 |
3.17 |
0.501 |
2.7 |
Naphthalene |
19.223 |
19.276 |
19.249 |
5.17 |
0.714 |
3.6 |
Partition coefficient of sample
The retention times, capacity factor and log10Powvalue determined for the sample are shown in the following table:
Table 4
Injection |
Retention time (mins) |
Capacity factor (k′) |
Log10k' |
Log10Pow |
1 |
4.966 |
0.592 |
-0.228 |
1.15 |
2 |
4.966 |
0.592 |
-0.228 |
1.15 |
Mean log10Pow: 1.15
Partition coefficient: 14.0
Description of key information
The general physico-chemical properties of 2-methylene-1, 3-propanediol diacetate (CAS: 3775-29-9) have been determined.
Partition Coefficient - 14.0, log10Pow1.15, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.15
- at the temperature of:
- 25 °C
Additional information
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