Registration Dossier
Registration Dossier
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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.
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EC number: 308-121-3 | CAS number: 97862-72-1
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
- 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
- Conclusions:
- The logP is calculated to be 13.67
Referenceopen allclose all
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".
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".
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
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
