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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 812-493-7 | CAS number: 1312943-49-9
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPISuite v.4.11, SPARC v6.0, ALOGPS
- Model(s) used: KOWWIN v1.68, SPARC v6.0 and ALOGPS 2.1
- Model description: see fields 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for non-standard information' and 'Attached justification' - Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 8.06 - <= 19.02
- Temp.:
- 25 °C
- Remarks on result:
- not determinable because of methodological limitations
- Remarks:
- QSAR results reported
- Details on results:
- The substance is of uncertain and variable composition which cannot be measured directly due to dispersion in a base oil medium. The constituents present are assumed based on the reactants, and detected analytically only when isolated from the base oil. Example structures for such constituents are illustrated below. The Log Kow for the test item was determined for each identifiable structure using 3 QSAR models and the range of Log Kows was 8.06 to 19.02
- Conclusions:
- The partition coefficient, Log Kow, of the test item was determined using the SPARC (v6.0), ALOGPS and KOWWIN (v1.68) QSAR models to be in the range of 8.06 – 19.02 at 25 °C.
- Executive summary:
The partition coefficient, Log Kow, of the test item was determined using the SPARC (v6.0), ALOGPS and KOWWIN (v1.68) QSAR models. The substance is of uncertain and variable composition which cannot be measured directly due to dispersion in a base oil medium. The constituents present are assumed based on the reactants, and detected analytically only when isolated from the base oil and the Log Kow was determined to be in the range of 8.06 – 19.02 at 25 °C.
Reference
Table 1: Log octanol-water partition coefficient (Log KOW)
Chemical Formula |
SMILES |
Model |
Sub-Model |
Log Kow |
C56H98N8O4 |
CCCCCCCCCCCCCCCCNC(=O)NC1=CC(=CC=C1C)NC(=O)NCCCCCCNC(=O)NC2=CC=C(C)C(=C2)NC(=O)NCCCCCCCCCCCCCCCC |
EPISuite v4.11 |
KOWWIN v.1.67 |
17.05 |
SPARC v6.0 |
- |
15.46 |
||
ALOGPS 2.1 |
ALOGPS |
8.06 |
||
C58H102N8O4 |
CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC(=CC=C1C)NC(=O)NCCCCCCNC(=O)NC2=CC=C(C)C(=C2)NC(=O)NCCCCCCCCCCCCCCCC |
EPISuite v4.11 |
KOWWIN v.1.67 |
18.04 |
SPARC v6.0 |
- |
16.21 |
||
ALOGPS 2.1 |
ALOGPS |
8.20 |
||
C60H106N8O4 |
CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC(=CC=C1C)NC(=O)NCCCCCCNC(=O)NC2=CC=C(C)C(=C2)NC(=O)NCCCCCCCCCCCCCCCCCC |
EPISuite v4.11 |
KOWWIN v.1.67 |
19.02 |
SPARC v6.0 |
- |
16.97 |
||
ALOGPS 2.1 |
ALOGPS |
8.35 |
||
C60H102N8O4 |
CCCCCCCCC\C=C\CCCCCCCNC(=O)NC1=CC(=CC=C1C)NC(=O)NCCCCCCNC(=O)NC2=CC=C(C)C(=C2)NC(=O)NCCCCCCCC\C=C\CCCCCCCC
|
EPISuite v4.11 |
KOWWIN v.1.67 |
18.59 |
SPARC v6.0 |
- |
17.25 |
||
ALOGPS 2.1 |
ALOGPS |
8.42 |
Log Kow = 8.06 – 19.02
Description of key information
The partition coefficient, Log Kow, of the test item was determined using the SPARC (v6.0), ALOGPS and KOWWIN (v1.68) QSAR models to be in the range of 8.06 – 19.02 at 25 °C
Key value for chemical safety assessment
Additional information
The partition coefficient, Log Kow, of the test item was determined using the SPARC (v6.0), ALOGPS and KOWWIN (v1.68) QSAR models. The substance is of uncertain and variable composition which cannot be measured directly due to dispersion in a base oil medium. The constituents present are assumed based on the reactants, and detected analytically only when isolated from the base oil and the Log Kow was determined to be in the range of 8.06 – 19.02 at 25 °C..
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.
