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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
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EC number: 700-100-0 | CAS number: 39716-58-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: calculated result with ACD/LogD Suite Program, Version 8, Advanced Chemistry Development, Toronto, Canada
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 005
- Report date:
- 2005
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR-method
- Deviations:
- yes
- Remarks:
- QSAR-method
- Principles of method if other than guideline:
- calculated result with ACD/LogD Suite Program, Version 8, Advanced Chemistry Development, Toronto, Canada
- GLP compliance:
- no
- Type of method:
- other: QSAR-method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Pent-4-enoic acid
- EC Number:
- 209-732-7
- EC Name:
- Pent-4-enoic acid
- Cas Number:
- 591-80-0
- Molecular formula:
- C5H8O2
- IUPAC Name:
- pent-4-enoic acid
Constituent 1
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- 0.38
- Temp.:
- 25 °C
- pH:
- 4
- Type:
- log Pow
- Partition coefficient:
- -2.07
- Temp.:
- 25 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- -2.85
- Temp.:
- 25 °C
- pH:
- 8
Any other information on results incl. tables
calculated result with ACD/LogD Suite Program, Version 8, Advanced Chemistry Development, Toronto, Canada
Applicant's summary and conclusion
- Conclusions:
- result of partition coefficient shows log Pow -2.07 at pH 7.0. LogP for neutral form: 0.54 ± 0.23 and LogP (Charge on COO (or CSO) near
aliphatic): -3.21 ± 1.00 ( calculated result with ACD/LogD Suite Program, Version 8, Advanced Chemistry Development, Toronto, Canada)
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.
