Registration Dossier

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE: EPIWIN SUITE (US-EPA)

2. MODEL: KOWWIN v 1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1
CHEM : ester of cholesterol and C30 acid
MOL FOR: C57 H104 O2
MOL WT : 821.46

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
- Defined endpoint: logKow
- Unambiguous algorithm: yes
- Defined domain of applicability: no
- Appropriate measures of goodness-of-fit and robustness and predictivity: yes
- Mechanistic interpretation: yes

5. APPLICABILITY DOMAIN
Structure falls within molecular weights as defined in the validation set

6. ADEQUACY OF THE RESULT
All fragments in the molecule are described in the calculations and the results are similar to the value published in a handbook.
The results are presented in the result section of the summary.
Guideline:
other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
ester of cholesterol and C30-acid
Type:
log Pow
Partition coefficient:
23.49
Remarks on result:
other: calculated data

Log Kow(version 1.68 estimate): 23.49

 

SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1

CHEM  :

MOL FOR: C57 H104 O2

MOL WT : 821.46

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 6 | -CH3   [aliphatic carbon]               | 0.5473 | 3.2838

Frag | 39 | -CH2-  [aliphatic carbon]               | 0.4911 | 19.1529

Frag | 7 | -CH    [aliphatic carbon]               | 0.3614 | 2.5298

Frag | 2 | =CH- or =C< [olefinc carbon]            | 0.3836 | 0.7672

Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505

Frag | 2 | -tert Carbon [3 or more carbon attach]  | 0.2676 | 0.5352

Factor| 6 | Fused aliphatic ring unit correction     |-0.3421 | -2.0526

Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow  = 23.4948

pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Conclusions:
The logP is calculated to be 23.49
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE: EPIWIN SUITE (US-EPA)

2. MODEL: KOWWIN v 1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CCCCCCCCCC(=O)OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1
CHEM : ester of cholesterol and decanoic acid
MOL FOR: C37 H64 O2
MOL WT : 540.92

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
- Defined endpoint: logKow
- Unambiguous algorithm: yes
- Defined domain of applicability: no
- Appropriate measures of goodness-of-fit and robustness and predictivity: yes
- Mechanistic interpretation: yes

5. APPLICABILITY DOMAIN
Structure falls within molecular weights as defined in the validation set and training set-

6. ADEQUACY OF THE RESULT
All fragments in the molecule are described in the calculations and the results are similar to the value published in a handbook.
The results are presented in the result section of the summary.
Guideline:
other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
ester of cholesterol and decanoic acid
Type:
log Pow
Partition coefficient:
13.67
Remarks on result:
other: calculated data

Log Kow(version 1.68 estimate): 13.67

 

SMILES : CCCCCCCCCC(=O)OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1

 

CHEM  :

MOL FOR: C37 H64 O2

MOL WT : 540.92

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 6 | -CH3   [aliphatic carbon]               | 0.5473 | 3.2838

Frag | 19 | -CH2-  [aliphatic carbon]               | 0.4911 | 9.3309

Frag | 7 | -CH    [aliphatic carbon]               | 0.3614 | 2.5298

Frag | 2 | =CH- or =C< [olefinc carbon]            | 0.3836 | 0.7672

Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505

Frag | 2 | -tert Carbon [3 or more carbon attach]  | 0.2676 | 0.5352

Factor| 6 | Fused aliphatic ring unit correction     |-0.3421 | -2.0526

Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow  = 13.6728

pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Conclusions:
The logP is calculated to be 13.67

Description of key information

Calculations of the logPow based on two representative structures show very high values.

The logPow is set at the maximum value from EUSES in a worst case approach.

Key value for chemical safety assessment

Log Kow (Log Pow):
8
at the temperature of:
25 °C

Additional information