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EC number: 475-290-9 | CAS number: 39537-23-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Remarks:
- Octanol/Water partition coefficient as a function of pH (LogD)
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ACD/Labs Percepta Release 2018.1.1 (Build 3044. 9 Aug 2018)
2. MODEL
LogD
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(N)C(=O)NC(CCC(N)=O)C(O)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See information on the model in “Attached justification”.
5. APPLICABILITY DOMAIN
See information on the model in “Attached justification” and information provided in "Overall remarks, attachments" section.
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: ACD/Labs Percepta Release 2018.1.1 (Build 3044. 9 Aug 2018)
- Model(s) used: LogD
- Model description: see information on the model in “Attached justification”.
- Justification of QSAR prediction: see field “Justification for type of information” and “overall remarks”. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- -4.67
- pH:
- 4
- Remarks on result:
- other: QSAR result, no information on temperature available.
- Key result
- Type:
- log Pow
- Partition coefficient:
- -4.69
- pH:
- 7
- Remarks on result:
- other: QSAR result, no information on temperature available.
- Key result
- Type:
- log Pow
- Partition coefficient:
- -5.48
- pH:
- 9
- Remarks on result:
- other: QSAR result, no information on temperature available.
- Conclusions:
- In the ecological relevant pH range from 4 to 9 the partition coefficient is estimated to be within -4.67 and -5.48 ((Q)SAR model, ACD/Labs Percepta Release 2018.1.1 - LogD model)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 1994-02-28 to 1998-03-02
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- -4.6
- Temp.:
- 22 °C
- pH:
- ca. 6.3
- Remarks on result:
- other: mean of 6 measurements
- Conclusions:
- A partition coefficient of log Pow = -4.6 at 22-23 °C, pH ca. 6.3 was estimated for the tested substance according to EU Method A.8 (flask method).
Referenceopen allclose all
LogD calculated at other pH values:
pH = 1.7 (Stomach): -5.16
pH = 4.6 (Duodenum): -4.65
pH = 6.5 (Jejunum and Ileum): -4.66
pH = 7.4 (Blood): -4.73
pH = 8.0 (Colon): -4.91
Measured results
Test no. (O/W) |
Concentration in n-octanol [mg/L] |
Concentration in water [mg/L] |
Pow |
Mean Pow |
pH-value of aqueous phase |
A (1/1) |
0.0549 |
2097.79 |
2.6E-5 |
2.8E-5 |
6.3 |
B (1/1) |
0.0639 |
2088.01 |
3.1E-5 |
6.4 |
|
C (1/2) |
0.0577 |
2093.06 |
2.8E-5 |
2.4E-5 |
6.2 |
D (1/2) |
0.0423 |
2076.44 |
2.0E-5 |
6.2 |
|
E (2/1) |
0.0434 |
2078.24 |
2.1E-5 |
2.2E-5 |
6.1 |
F (2/1) |
0.0475 |
2082.10 |
2.3E-5 |
6.1 |
|
Blank |
-0.0010 |
-2.41 |
- |
- |
6.4 |
Description of key information
Log Kow = -4.6 at 22-23 °C, pH ca. 6.3 (EU Method A.8, estimation method (solubility ratio)).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -4.6
- at the temperature of:
- 22 °C
Additional information
As supporting information, the partition coefficient as a function of pH (LogD) of the substance was calculated with the LogD model of ACD/Labs Percepta Release 2018.1.1. In the ecological relevant pH range from 4 to 9 the partition coefficient is estimated to be within -4.67 and -5.48.
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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