Reaction mass of L-Glutamic acid, N-coco acyl derivs., monosodium salts and sodium hydrogen N-(1-oxooctadecyl)-L-glutamate

Partition coefficient

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.