Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
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:
3.19
Remarks on result:
other: Component 1 - Sodium hydrogen N-(1-oxooctadecyl)-L-glutamate
Key result
Type:
log Pow
Partition coefficient:
0.24
Remarks on result:
other: Component 2 - L-Glutamic acid, N-coco acyl derivs., monosodium salts (17 carbon atoms within the molecule)
Key result
Type:
log Pow
Partition coefficient:
2.2
Remarks on result:
other: Component 2 - L-Glutamic acid, N-coco acyl derivs., monosodium salts (21 carbon atoms within the molecule)
Details on results:
As the test material is made up of two components, and one of these components is itself a UVCB substance due to variation in the chain length of the coco derivatives, a range of carbon chain lengths has been used to calculate the log P for the test material.

- The log POW for component 1 was estimated to be 3.19.
- The log POW for component 2 (17 carbon atoms within the molecule), was estimated to be 0.24.
- The log POW for component 2 (21 carbon atoms within the molecule) was estimated to be 2.20.

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 (C17):

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

-CH3 [aliphatic carbon]

0.5473

0.5473

Frag

12

-CH2- [aliphatic carbon]

0.4911

5.8932

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 = 0.2404

Component 2 (C21):

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

Conclusions:
- The log POW for component 1 was estimated to be 3.19.
- The log POW for component 2 (17 carbon atoms within the molecule), was estimated to be 0.24.
- The log POW for component 2 (21 carbon atoms within the molecule) 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, and one of these components is itself a UVCB substance due to variation in the chain length of the coco derivatives, a range of carbon chain lengths has been used to calculate the log P for the test material.

The log POW for component 1 was estimated to be 3.19.

The log POW for component 2 (17 carbon atoms within the molecule), was estimated to be 0.24.

The log POW for component 2 (21 carbon atoms within the molecule) was estimated to be 2.20.

Description of key information

The log POW for component 1 was estimated to be 3.19.

The log POW for component 2 (17 carbon atoms within the molecule), was estimated to be 0.24.

The log POW for component 2 (21 carbon atoms within the molecule) was estimated to be 2.20.

For the chemical safety assessment the intermediate Log POW value of 2.2 was used (assuming a temperature of 25 °C).

Key value for chemical safety assessment

Log Kow (Log Pow):
2.2
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, and one of these components is itself a UVCB substance due to variation in the chain length of the coco derivatives, a range of carbon chain lengths has been used to calculate the log P for the test material.

The log POW for component 1, Sodium hydrogen N-(1-oxooctadecyl)-L-glutamate, was estimated to be 3.19.

The log POW for component 2, L-Glutamic acid, N-coco acyl derivs., monosodium salts (17 carbon atoms within the molecule), was estimated to be 0.24.

The log POW for component 2, L-Glutamic acid, N-coco acyl derivs., monosodium salts (21 carbon atoms within the molecule) was estimated to be 2.20.