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EC number: 269-084-6 | CAS number: 68187-29-1
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
- Key result
- Type:
- log Pow
- Partition coefficient:
- -3.58
- Remarks on result:
- other: Component 1
- Key result
- Type:
- log Pow
- Partition coefficient:
- -2.6
- Remarks on result:
- other: Component 2
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.62
- Remarks on result:
- other: Component 3
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.63
- Remarks on result:
- other: Component 4
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.35
- Remarks on result:
- other: Component 5
- Conclusions:
- The log Pow for constituent 1 was estimated to be -3.5809.
The log Pow for constituent 2 was estimated to be -2.5987.
The log Pow for constituent 3 was estimated to be -1.6165.
The log Pow for constituent 4 was estimated to be -0.6343.
The log Pow for constituent 5 was estimated to be 0.3479. - 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 multiple constituents with various chain lengths, the log P for the test material has been calculated for each constituent.
The Log Kow has been estimated for the five constituents that make up the test material. As each constituent contains an ionic bond, the structures have been modified slightly to change the ionic bond to a covalent bond, which allows the prediction software to calculate values. As a result, this modification removes the hydrogen from the triethanolic nitrogen atom, giving it a +4 valence rather than a +5 valence as indicated in the tables above. This simplification process is likely to underestimate the Log Kow, as in reality the covalent bond is likely to reduce the substance’s hydrophilicity. The predictions generated clearly demonstrate that all the constituents are hydrophilic, which is expected based on the molecular structures of the constituents.
The log Pow for constituent 1 was estimated to be -3.5809.
The log Pow for constituent 2 was estimated to be -2.5987.
The log Pow for constituent 3 was estimated to be -1.6165.
The log Pow for constituent 4 was estimated to be -0.6343.
The log Pow for constituent 5 was estimated to be 0.3479.
The weighted average Log Kow of the test material is -1.58 and this value has been used to derive Koc.
Reference
Table 1: Constituent 1
Type |
Number |
Fragment Description |
Coefficient |
Value |
Frag |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473 |
Frag |
14 |
-CH2- [aliphatic carbon] |
0.4911 |
6.8754 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
3 |
-OH [hydroxy, aliphatic attach] |
-1.4086 |
-4.2258 |
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 |
Frag |
1 |
-O-N [oxygen, nitrogen attach] |
0.2352 |
0.2352 |
Frag |
1 |
>N< [+5 valence; single bonds; no H attach] |
-6.6000 |
-6.6000 |
Frag |
1 |
{-O- or -S-} to nitrogen (+5 valence)] |
1.7500** |
1.7500 |
Factor |
1 |
Multi-alcohol correction |
0.4064 |
0.4064 |
Factor |
1 |
-O-CO-C-N-CO- [no aromatic attach] cor. |
0.5000 |
0.5000 |
Constant |
1 |
Equation Constant |
|
0.2290 |
**=An estimated coefficient used
Table 2: Constituent 2
Type |
Number |
Fragment Description |
Coefficient |
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 |
3 |
-OH [hydroxy, aliphatic attach] |
-1.4086 |
-4.2258 |
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 |
Frag |
1 |
-O-N [oxygen, nitrogen attach] |
0.2352 |
0.2352 |
Frag |
1 |
>N< [+5 valence; single bonds; no H attach] |
-6.6000 |
-6.6000 |
Frag |
1 |
{-O- or -S-} to nitrogen (+5 valence)] |
1.7500** |
1.7500 |
Factor |
1 |
Multi-alcohol correction |
0.4064 |
0.4064 |
Factor |
1 |
-O-CO-C-N-CO- [no aromatic attach] cor. |
0.5000 |
0.5000 |
Constant |
1 |
Equation Constant |
|
0.2290 |
**=An estimated coefficient used
Table 3: Constituent 3
Type |
Number |
Fragment Description |
Coefficient |
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 |
3 |
-OH [hydroxy, aliphatic attach] |
-1.4086 |
-4.2258 |
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 |
Frag |
1 |
-O-N [oxygen, nitrogen attach] |
0.2352 |
0.2352 |
Frag |
1 |
>N< [+5 valence; single bonds; no H attach] |
-6.6000 |
-6.6000 |
Frag |
1 |
{-O- or -S-} to nitrogen (+5 valence)] |
1.7500** |
1.7500 |
Factor |
1 |
Multi-alcohol correction |
0.4064 |
0.4064 |
Factor |
1 |
-O-CO-C-N-CO- [no aromatic attach] cor. |
0.5000 |
0.5000 |
Constant |
1 |
Equation Constant |
|
0.2290 |
**=An estimated coefficient used
Table 4: Constituent 4
Type |
Number |
Fragment Description |
Coefficient |
Value |
Frag |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473 |
Frag |
20 |
-CH2- [aliphatic carbon] |
0.4911 |
9.8220 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
3 |
-OH [hydroxy, aliphatic attach] |
-1.4086 |
-4.2258 |
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 |
Frag |
1 |
-O-N [oxygen, nitrogen attach] |
0.2352 |
0.2352 |
Frag |
1 |
>N< [+5 valence; single bonds; no H attach] |
-6.6000 |
-6.6000 |
Frag |
1 |
{-O- or -S-} to nitrogen (+5 valence)] |
1.7500** |
1.7500 |
Factor |
1 |
Multi-alcohol correction |
0.4064 |
0.4064 |
Factor |
1 |
-O-CO-C-N-CO- [no aromatic attach] cor. |
0.5000 |
0.5000 |
Constant |
1 |
Equation Constant |
|
0.2290 |
**=An estimated coefficient used
Table 5: Constituent 5
Type |
Number |
Fragment Description |
Coefficient |
Value |
Frag |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473 |
Frag |
22 |
-CH2- [aliphatic carbon] |
0.4911 |
10.8042 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
3 |
-OH [hydroxy, aliphatic attach] |
-1.4086 |
-4.2258 |
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 |
Frag |
1 |
-O-N [oxygen, nitrogen attach] |
0.2352 |
0.2352 |
Frag |
1 |
>N< [+5 valence; single bonds; no H attach] |
-6.6000 |
-6.6000 |
Frag |
1 |
{-O- or -S-} to nitrogen (+5 valence)] |
1.7500** |
1.7500 |
Factor |
1 |
Multi-alcohol correction |
0.4064 |
0.4064 |
Factor |
1 |
-O-CO-C-N-CO- [no aromatic attach] cor. |
0.5000 |
0.5000 |
Constant |
1 |
Equation Constant |
|
0.2290 |
**=An estimated coefficient used
Description of key information
The log Pow for constituent 1 was estimated to be -3.5809.
The log Pow for constituent 2 was estimated to be -2.5987.
The log Pow for constituent 3 was estimated to be -1.6165.
The log Pow for constituent 4 was estimated to be -0.6343.
The log Pow for constituent 5 was estimated to be 0.3479.
For the chemical safety assessment, a weighted average log Pow of -1.58 (assumed at 25°C) was derived, based on the constituents’ calculated log Pow values and their proportion (normalized to 100%) in the substance (see table below).
Constituents |
Typical |
Adjusted factors based on typical concentration percentage |
Log Pow |
Log Pow component |
|
Tris(2-hydroxyethyl)azanium (2S)-4-carboxy-2-octanoamidobutanoate |
6.7 |
0.07 |
-3.58 |
-0.26 |
|
Tris(2-hydroxyethyl)azanium (2S)-4-carboxy-2-decanamidobutanoate |
6.6 |
0.07 |
-2.60 |
-0.19 |
|
Tris(2-hydroxyethyl)azanium (2S)-4-carboxy-2-dodecanamidobutanoate |
57.2 |
0.63 |
-1.62 |
-1.02 |
|
Tris(2-hydroxyethyl)azanium (2S)-4-carboxy-2-tetradecanamidobutanoate |
17.2 |
0.19 |
-0.63 |
-0.12 |
|
Tris(2-hydroxyethyl)azanium (2S)-4-carboxy-2-hexadecanamidobutanoate |
2.9 |
0.03 |
0.35 |
0.01 |
Weighted average Log Pow Component -1.58 |
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.58
- 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 multiple constituents with various chain lengths, the log P for the test material has been calculated for each constituent.
The Log Kow has been estimated for the five constituents that make up the test material. As each constituent contains an ionic bond, the structures have been modified slightly to change the ionic bond to a covalent bond, which allows the prediction software to calculate values. As a result, this modification removes the hydrogen from the triethanolic nitrogen atom, giving it a +4 valence rather than a +5 valence as indicated in the tables above. This simplification process is likely to underestimate the Log Kow, as in reality the covalent bond is likely to reduce the substance’s hydrophilicity. The predictions generated clearly demonstrate that all the constituents are hydrophilic, which is expected based on the molecular structures of the constituents.
The log Pow for constituent 1 was estimated to be -3.5809.
The log Pow for constituent 2 was estimated to be -2.5987.
The log Pow for constituent 3 was estimated to be -1.6165.
The log Pow for constituent 4 was estimated to be -0.6343.
The log Pow for constituent 5 was estimated to be 0.3479.
The weighted average Log Kow of the test material is -1.58 and this value has been used to derive Koc.
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