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Partition coefficient

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Reference
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
Reference:
Composition 0
Composition 0
Qualifier:
according to
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
Test material information:
Composition 1
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.

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.