Registration Dossier
Registration Dossier
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EC number: 225-895-7 | CAS number: 5137-52-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: data is from comptox database
- 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:
- To estimate the octanol water partition coefficient of the test substance Pentyl phenylacetate( CAS no. 5137-52-0) using OPERA V1.02
- 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 of test material: Pentyl phenylacetate
- Molecular formula: C13H18O2
- Molecular weight: 206.283 g/mole
- Smiles notation: C(=O)(Cc1ccccc1)OCCCCC
- InChl: 1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
- Substance type: Organic
- Physical state: Colorless liquid - Key result
- Type:
- log Pow
- Partition coefficient:
- 3.53
- Temp.:
- 25 °C
- Remarks on result:
- other: other details not available
- Conclusions:
- The estimated LogPow of the test substance Pentyl phenylacetate was 3.53 dimensionless.
- Executive summary:
The octanol- water partition coefficient of the test substance Pentyl phenylacetate (CAS no. 5137 -52 -0) was estimated using OPERA V1.02.
The estimated LogPow of the test substance Pentyl phenylacetate was 3.53 dimensionless. On the basis of log Pow value it is concluded that this test chemical is hydrophilic in nature.
Reference
Description of key information
The octanol- water partition coefficient of the test substance Pentyl phenylacetate (CAS no. 5137 -52 -0)was estimated using OPERA V1.02.
The estimated LogPow of the test substance Pentyl phenylacetate was 3.53 dimensionless. On the basis of log Pow value it is concluded that this test chemical is hydrophilic in nature.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.53
- at the temperature of:
- 25 °C
Additional information
The octanol- water partition coefficient of the test substance Pentyl phenylacetate (CAS no. 5137 -52 -0)was estimated using OPERA V1.02.
The estimated LogPow of the test substance Pentyl phenylacetate was 3.53 dimensionless. On the basis of log Pow value it is concluded that this test chemical is hydrophilic in nature.
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