Registration Dossier
Registration Dossier
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EC number: 213-110-0 | CAS number: 924-88-9
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- April 14, 2005
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: GLP study; Calculation method: software KOWWIN v 1.67, contained in the EPI Suite v3.12 programme of the U.S. Environmental Protection Agency
- 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 guidelineopen allclose all
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Principles of method if other than guideline:
- The partition coefficients log POW of the test substance was estimated by an Atom/Fragment Contribution Method using the software KOWWIN Version v1.67, contained in the EPI Suite v3.12 programme of the U.S. Environmental Protection Agency.
The calculation method is based on the theoretical fragmentation of the molecule into suitable substructures for which reliable log Pow increments are known. The log Pow is obtained by summing the fragment values and the correction terms for intramolecular interactions.
Reference: William M. Meylan and Philip H. Howard; Atom/Fragment Contribution Method for estimating Octanol-Water Partition Coefficient: Journal of Pharmaceutical Sciences, Volume 84, Number 1, January 1995.
The structure is entered into the program by SMILES (Simplified Molecular Input Line Entry System) notations. - GLP compliance:
- yes
- Type of method:
- other: QSAR estimation
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Diisopropyl succinate
- EC Number:
- 213-110-0
- EC Name:
- Diisopropyl succinate
- Cas Number:
- 924-88-9
- Molecular formula:
- C10H18O4
- IUPAC Name:
- diisopropyl succinate
- Details on test material:
- - Name of test material (as cited in study report): Diisopropylsuccinat
Constituent 1
Study design
- Analytical method:
- other: No analytical method was used.
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 2.2
- Remarks on result:
- other: QSAR estimation
- Details on results:
- The entered SMILES code of the test substance was O=C(OC(C)C)CCC(=O)(OC(C)C).
Applicant's summary and conclusion
- Conclusions:
- The calculated log Pow is 2.2
- Executive summary:
The partition coefficients log POW of the test substance was estimated by an Atom/Fragment Contribution Method using the software KOWWIN Version v1.67, contained in the EPI Suite v3.12 programme of the U.S. Environmental Protection Agency.
The calculated log Pow is 2.2
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.
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