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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 813-944-0 | CAS number: 1884575-91-0
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
- Justification for type of information:
- 1. SOFTWARE: QSAR toolbox
2. MODEL: 4.3.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
[O-]C(=O)CCCCCCCCC=C.[O-]C(=O)CCCCCCCCC=C.Clc1ccc(NC(=N)[N+H2]C(=N)NCCCCCCNC(=N)
[N+H2]C(=N)Nc2ccc(Cl)cc2)cc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Physical Chemical Properties -> Partition Coefficient: -> N-Octanol/Water
- Unambiguous algorithm: takes the arithmetic mean (average) value from the 5 nearest neighbors
- Defined domain of applicability: Not provided by the user
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 5 values within range 4,42 - 23,3. Prediction confidence range (0,95%): ± 24,2
- Mechanistic interpretation: Not provided by the user
5. APPLICABILITY DOMAIN
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set: target chemical is out of domain
- Other considerations: none
6. ADEQUACY OF THE RESULT
- Active descriptor(s) range: Molecular Weight: from 186 to 341 Da target chemical is out of domain
- Response range: N-Octanol/Water: from 4.42 to 23.3 - Guideline:
- other: REACH Guidande on QSARs R.6
- Specific details on test material used for the study:
- [O-]C(=O)CCCCCCCCC=C.[O-]C(=O)CCCCCCCCC=C.Clc1ccc(NC(=N)[N+H2]C(=N)NCCCCCCNC(=N)[N+H2]C(=N)Nc2ccc(Cl)cc2)cc1
- Type:
- Pow
- Partition coefficient:
- ca. 9.15
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other:
- Remarks:
- Results taken from QSAR predicted value
Reference
QSAR predicted that "Salt of chlorhexidine and undec-10-enoic acid (1:2)" commercially known as Salibact has a Pow 9.15
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.96
- at the temperature of:
- 20 °C
Additional information
QSAR predicted that "Salt of chlorhexidine and undec-10-enoic acid (1:2)" commercially known as Salibact has a Pow 9.15
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.
