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Partition coefficient

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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.

Key value for chemical safety assessment

Additional information

The Log octanol-water partition coefficient (log P) of the test material was estimated using the Log OctanolWater 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.