Registration Dossier
Registration Dossier
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EC number: 629-721-4 | CAS number: 308062-60-4
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:
- 2010-06-10
- 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:
- See attached QMRF
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- - Software tool(s) used, including version: EPISuite v4
- Model(s) used: KOWWIN - GLP compliance:
- no
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 16.52
- Remarks on result:
- other: The Log Pow has been calculated by using EPIsuite v4
- Details on results:
- Log Kow(version 1.67 estimate): 16.52
SMILES : CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C36 H75 N1
MOL WT : 522.01
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 34 | -CH2- [aliphatic carbon] | 0.4911 | 16.6974
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 16.5248 - Conclusions:
- The Log Pow has been determined to 16.52 (calculated from EPIsuite v4)
Reference
Description of key information
The Log Pow has determined to be 16.52.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 16.52
- at the temperature of:
- 20 °C
Additional information
The Log Pow has been determined to 16.52 (calculated from EPIsuite v4). It is generally acknowledged that substances with an extreme high log Kow have a low bioaccumulation potential (ref: Arnot and Gobas ,2003; Voutsas et al 2001). This principle is reflected in the BCFBAF model as included in EPIsuite (v4.0). Using the calculated log Kow 16.52 for EUSES calculations grossly overestimates bioconcentration. There is no possibility of entering a BCF into CHESAR so to compensate for this a log Kow corresponding to the BCF estimated from the log Kow is instead used in the model.
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.
