Dl-Proline, 5-oxo-, compd. with N2-coco acyl-l-arginine Et ester

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

other: Structural assessment

Adequacy of study:

key study

Study period:

29 January 2018

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:

-0.717

Remarks on result:

other: Component 1

Key result

Type:

log Pow

Partition coefficient:

2.186

Remarks on result:

other: Component 2 (16 carbon atoms within the molecule)

Key result

Type:

log Pow

Partition coefficient:

6.115

Remarks on result:

other: Component 3 (24 carbon atoms within the molecule)

Component 1

Log Kow(version 1.68 estimate): -0.72

SMILES : O=C1CCC(C(=O)(O))N1

MOL FOR: C5 H7 N1 O3

MOL WT : 129.12

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	2	-CH2- [aliphatic carbon]	0.4911	0.9822
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)N [aliphatic attach]	-0.5236	-0.5236
Frag	1	C-C(=O)N-C-COOH structure correction	0.4193	0.4193
Const	1	Equation Constant		0.2290

Log Kow  = -0.7174

 

Component 2

Log Kow(version 1.68 estimate): 2.19

SMILES : CCCCCCCC(=O)(NC(CCCNC(N)=N)C(=O)(OCC))

MOL FOR: C16 H32 N4 O3

MOL WT : 328.46

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	2	CH3 [aliphatic carbon]	0.5473	1.0946
Frag	10	-CH2- [aliphatic carbon]	0.4911	4.9110
Frag	1	-CH [aliphatic carbon]	0.3614	0.3614
Frag	1	C [aliphatic carbon - No H, not tert]	0.9723	0.9723
Frag	1	-NH2 [aliphatic attach]	-1.4148	-1.4148
Frag	2	-NH- [aliphatic attach]	-1.4962	-2.9924
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	-N=C [aliphatic attach]	-0.0010	-0.0010
Factor	1	-O-CO-C-N-CO- [no aromatic attach] cor.	0.5000	0.5000
Const		Equation Constant		0.2290

Log Kow  =  2.1860

 

Component 3

Log Kow(version 1.68 estimate): 6.11

SMILES : O=C(NC(CCCNC(N)=N)C(=O)(OCC))CCCCCCCCCCCCCCC

MOL FOR: C24 H48 N4 O3

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	2	-CH3 [aliphatic carbon]	0.5473	1.0946
Frag	18	-CH2- [aliphatic carbon]	0.4911	8.8398
Frag	1	-CH [aliphatic carbon]	0.3614	0.3614
Frag	1	C [aliphatic carbon - No H, not tert]	0.9723	0.9723
Frag	1	-NH2   [aliphatic attach]	-1.4148	-1.4148
Frag	2	-NH-   [aliphatic attach]	-1.4962	-2.9924
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	-N=C [aliphatic attach]	-0.0010	-0.0010
Factor	1	-O-CO-C-N-CO- [no aromatic attach] cor.	0.5000	0.5000
Const		Equation Constant		0.2290

Log Kow  =  6.1148 

Conclusions:

The log POW for component 1 was estimated to be -0.7174.
The log POW for component 2 (16 carbon atoms within the molecule) was estimated to be 2.1860.
The log POW for component 3 (24 carbon atoms within the molecule) was estimated to be 6.1148.

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 components, containing DL-PCA and various chain length esters, 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 -0.7174.

The log Pow for component 2 (16 carbon atoms within the molecule) was estimated to be 2.1860.

The log Pow for component 3 (24 carbon atoms within the molecule) was estimated to be 6.1148.

Description of key information

The log Pow for component 1 was estimated to be -0.7174.

The log Pow for component 2 (16 carbon atoms within the molecule) was estimated to be 2.1860.

The log Pow for component 3 (24 carbon atoms within the molecule) was estimated to be 6.1148.

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 components, containing DL-PCA and various chain length esters, 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 -0.7174.

The log Pow for component 2 (16 carbon atoms within the molecule) was estimated to be 2.1860.