Registration Dossier
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EC number: 287-673-6 | CAS number: 85566-63-8
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 14 September 2017 to 16 May 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
Episuite v4.00 - v4.11
2. MODEL (incl. version number)
KOWWIN v1.68 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CCCCCCC(C)OC(=O)C=CC(=O)OC(C)CCCCCC
CHEM : Bernel Ester DCM, Dicapryl maleate (branched)
MOL FOR: C20 H36 O4
MOL WT : 340.51
Validation and applicability information is attached below. - Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Validated QSAR method. The substance falls within the domain of applicability and validation of the QSAR model used.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: Calculation (Estimation Program Interface (EPI ver. 4.11))
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Name: Bernel Ester DCM
Other names: bis(1-methylheptyl) maleate
Physical state: Clear liquid
CAS number: 85566-63-8
EC number 287-673-6
Molecular weight: 340.5 g/mol
Purity: 92.78%
Arrival date: 4 September 2017
Storage conditions: Room temperature (15 to 30°C) - Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 7.8
- Remarks on result:
- other: Calculated
- Details on results:
- Partition Coefficient
The test substance was completely miscible with n-octanol. To give an estimation of the partition coefficient an octanol solubility of 1 g/L was used against the water solubility determined in this report of 0.015 µg/mL.
Log Pow=Log((Saturated Concentration in Octanol)/(Saturated Conentration in Water))
Log P_ow=Log((1000000 µg/mL)/(0.015 µg/mL))
Log P_ow=7.8
Calculated Value
The calculated Log Pow from the KOWIN software program was 7.94. The full results are shown in Appendix 4. - Conclusions:
- The octanol-water partition coefficient of the test substance was determined to be 7.8 Log Pow by calculation.
- Executive summary:
In this QSAR (KOWWIN) study the octanol-water partition coefficient of EC 287-673-6 was calculated to be 7.8
Reference
Description of key information
Validated QSAR model. Registered substance falls within the domain of applicability and validation.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.8
- at the temperature of:
- 25 °C
Additional information
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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