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EC number: 225-306-3 | CAS number: 4767-03-7
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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 limited documentation / justification
- Remarks:
- Danish (Q)SAR Database
- Justification for type of information:
- 1. SOFTWARE: Danish (Q)SAR Database
2. MODEL: EPI WSKOW v1.42
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: C(=O)(O)C(C)(CO)CO - Qualifier:
- no guideline followed
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES (used for QSAR prediction): C(=O)(O)C(C)(CO)CO
- Type:
- log Pow
- Partition coefficient:
- ca. -1.07
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR prediced (EPI WSKOW v.1.42)
- Conclusions:
- Within the Danish (Q)SAR Database report, a log Kow of -1.07 is predicted, using the EPI WSKOW model.
- Executive summary:
Within the Danish (Q)SAR Database report, a log Kow of -1.07 is predicted, using the EPI WSKOW model.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2007-05-03
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- not specified
- GLP compliance:
- no
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Analytical purity: > 98% GC purity
- Lot/batch No.: 561058
- Storage condition of test material: room temperature - Analytical method:
- gas chromatography
- other: HPLC with refractive detector
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 1.1 - <= 1.15
- Temp.:
- 20 °C
- pH:
- >= 3.3 - <= 3.4
- Details on results:
- pH in water phase
- Conclusions:
- The Log Pow of Bis-MPA is -1.1 at 20 °C.
- Executive summary:
In a study according to OECD Guideline 107 the Log Pow of Bis-MPA was determined to be -1.1 at 20 °C using the shake flask method.
Referenceopen allclose all
pH of the aqueous phase before and after the experiment: before 6.8, after 3.4
Flask |
Water phase |
n-octanol phase |
1:1 |
1.289 mg/ml |
0.090 mg/ml |
1:2 |
1.182 mg/ml |
0.083 mg/ml |
2:1 |
1.311 mg/ml |
0.103 mg/ml |
Flask |
Log Pow |
1:1 |
1.15 |
1:2 |
1.15 |
2:1 |
1.10 |
Description of key information
In a study according to OECD Guideline 107 the Log Pow of Bis-MPA was determined to be -1.1 at 20 °C
Supportingly, within the Danish (Q)SAR Database report, a log Kow of -1.07 is predicted, using the EPI WSKOW model.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.1
- at the temperature of:
- 20 °C
Additional information
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