Registration Dossier
Registration Dossier
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EC number: 218-691-4 | CAS number: 2216-52-6
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from modelling databases
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance (+)-Neomenthol (CAS no. 2216-52-6).
- GLP compliance:
- not specified
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Name (IUPAC): (+)-Neomenthol- Molecular formula: C10H20O- Molecular weight: 156.267 g/mol- Smiles notation: C[C@@H]1CC[C@H]([C@H](C1)O)C(C)C- InChl: 1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1- Substance type: Organic- Physical state: Liquid
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.4
- Temp.:
- 25 °C
- Remarks on result:
- other: Other details not known
- Details on results:
- The LogPow of the test chemical (+)-Neomenthol was determined to be 3.4 .
- Conclusions:
- The partition coefficient value of the substance (+)-Neomenthol was determined to be 3.4 .
- Executive summary:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance (+)-Neomenthol (CAS no. 2216 -52 -6). The partition coefficient (log Pow) value of the substance (+)-Neomenthol was determined to be 3.4.
Reference
Description of key information
Based on the available data from modelling databases using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substance (+)-Neomenthol was determined to be 3.4.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.4
- at the temperature of:
- 25 °C
Additional information
Based on the available data in a key study from modelling databases using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substance (+)-Neomenthol was determined to be 3.4.
In a supportingstudy from modelling databases, the partition coefficient (log Pow) value of the substance (+)-Neomenthol was estimated to be 3.2 ± 0.2 at 25°C.
Additional study from modelling database indicates that the octanol waterpartition coefficient (log Pow) value of the substance (+)-Neomenthol was estimated to be 3.31.
Thus, based on the available information, the logPow valueof the test substance (+)-Neomenthol ranges from 3.2 to 3.4, respectively.
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