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EC number: 936-610-7 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- other: Structural assessment
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The Log octanol-water partition coefficient (log P) of the test material was estimated using the Log Octanol Water Partition Coefficient Program (KOWWIN version 1.68, US EPA).
- GLP compliance:
- no
- Remarks:
- No laboratory work was performed in this study. GLP is therefore not required.
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.19
- Remarks on result:
- other: Calculation for component 1.
- Type:
- log Pow
- Partition coefficient:
- 2.2
- Remarks on result:
- other: Calculation for component 2.
- Conclusions:
- The log POW for component 1 (C18 chain) was estimated to be 3.19.
The log POW for component 2 (C16 chain) was estimated to be 2.20. - Executive summary:
The Log octanol-water partition coefficient (log P) of the test material was estimated using the Log Octanol‑Water Partition Coefficient Program (KOWWIN version 1.68, US EPA).
As the test material is made up of two components, comprising C18 or C16 carbon chains attached to sodium glutamate, an estimate of log P of both these components has been determined.
The log POW for component 1 (C18 chain) was estimated to be 3.19.
The log POW for component 2 (C16 chain) was estimated to be 2.20.
Reference
Component 1
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473 |
Frag |
18 |
-CH2- [aliphatic carbon |
0.4911 |
8.8398 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
1 |
-NH- [aliphatic attach] |
-1.4962 |
-1.4962 |
Frag |
1 |
-COOH [acid, aliphatic attach] |
-0.6895 |
-0.6895 |
Frag |
1 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-0.9505 |
Frag |
1 |
-C(=O)N [aliphatic attach] |
-0.5236 |
-0.5236 |
Factor |
1 |
C-C(=O)N-C-COOH structure correction |
0.4193 |
0.4193 |
Factor |
1 |
C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))] |
-3.5500 |
-3.5500 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 3.1870
Component 2
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473 |
Frag |
16 |
-CH2- [aliphatic carbon |
0.4911 |
7.8576 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
1 |
-NH- [aliphatic attach] |
-1.4962 |
-1.4962 |
Frag |
1 |
-COOH [acid, aliphatic attach] |
-0.6895 |
-0.6895 |
Frag |
1 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-0.9505 |
Frag |
1 |
-C(=O)N [aliphatic attach] |
-0.5236 |
-0.5236 |
Factor |
1 |
C-C(=O)N-C-COOH structure correction |
0.4193 |
0.4193 |
Factor |
1 |
C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))] |
-3.5500 |
-3.5500 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 2.2048
Description of key information
The log POW for component 1 (C18 chain) was estimated to be 3.19.
The log POW for component 2 (C16 chain) was estimated to be 2.20.
For the chemical safety assessment, a weighted average Log Pow of 2.9 was derived (assumed temperature of 25 ˚C), based on the components’ Log Pow values and their proportion (%) in the substance (see following table).
Component |
Typical concentration [%] |
Log Pow |
Normalised concentration factor |
Adjusted Log Pow contribution |
Component 1 (C18 chain) |
58 |
3.19 |
0.66 |
2.1025 |
Component 2 (C16 chain) |
30 |
2.2 |
0.34 |
0.7500 |
Weighted average log Pow |
|
|
|
2.9 |
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.9
- at the temperature of:
- 25 °C
Additional information
The Log octanol-water partition coefficient (log P) of the test material was estimated using the Log Octanol‑Water Partition Coefficient Program (KOWWIN version 1.68, US EPA).
As the test material is made up of two components, comprising C18 or C16 carbon chains attached to sodium glutamate, an estimate of log P of both these components has been determined.
The log POW for component 1 (C18 chain) was estimated to be 3.19.
The log POW for component 2 (C16 chain) was estimated to be 2.20.
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