Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 205-785-5 | CAS number: 151-13-3
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017 August 22
- 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
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: US EPA EPI-Suite KOWWIN v1.68
- Principles of method if other than guideline:
- (Q)SAR: US EPA EPI-Suite KOWWIN v1.68
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Remarks:
- US EPA EPI-Suite KOWWIN v1.68
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- No test material used.
SMILES : O=C(OCCCC)CCCCCCCC=CCC(O)CCCCCC
CHEM : 9-Octadecanoic acid, 12-hydroxy-, R-(Z) -
MOL FOR: C22 H42 O3
MOL WT : 354.58 - Key result
- Type:
- log Pow
- Partition coefficient:
- 7.951
- Temp.:
- 25
- pH:
- 7
- Remarks on result:
- other: assume neutral pH
- Details on results:
- Calculated using US EPA EPI-Suite KOWWIN v1.68
- Conclusions:
- The test substance was calculated to have a partition coefficient of 7.9507 using US EPI-Suite KOWWIN v 1.68.
Reference
Log Kow(version 1.68 estimate): 7.95
SMILES : O=C(OCCCC)CCCCCCCC=CCC(O)CCCCCC
CHEM : 9-Octadecanoic acid, 12-hydroxy-, R-(Z) -
MOL FOR: C22 H42 O3
MOL WT : 354.58
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 16 | -CH2- [aliphatic carbon] | 0.4911 | 7.8576
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672
Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 7.9507
Description of key information
7.95 (est.)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.95
- at the temperature of:
- 25 °C
Additional information
The test substance was calculated to have a partition coefficient of 7.9507 using US EPI-Suite KOWWIN v 1.68. Another published model estimates the log P to be 6.33. Both indicate the substance partitions to the lipid compartment.
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.
