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EC number: 266-549-5 | CAS number: 67024-46-8
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- January 30th, 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:
- The experimental test was not considered adequate for reasons of possible hydrolysis, equilibration, and variability, so a calculated value for water solubility was considered more reliable.
1. SOFTWARE
iSafeRat® HA-QSAR toolbox v2.4
2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.8
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCC(CC)C(=O)OC(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QPRF
6. ADEQUACY OF THE RESULT
See attached QPRF
Cross-reference
- Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
Reference
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- January 29th, 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:
- The experimental study provided only a 'greater than' value, of limited use for risk assessment, so this calculated value is considered to be more reliable.
1. SOFTWARE
iSafeRat® HA-QSAR toolbox v2.4
2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.8
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCC(CC)C(=O)OC(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QPRF
6. ADEQUACY OF THE RESULT
See attached QPRF - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- not applicable
- Remarks:
- QSAR model.
- Principles of method if other than guideline:
- The iSafeRat® HA-QSAR predicts log KOW using the chemical structure as an input.
The method is termed as “the Core-Centered Substitution Method” (C2SM) and is
based on a substitution-based approach, a methodology which has been commonly
implemented for the estimation of log KOW and is readily found in the literature. - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Temp.:
- 25
- Remarks on result:
- other: pH not available for QSAR study.
- Conclusions:
- The log KOW is calculated as follows: 4.4 at 25°C.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- not applicable
- Principles of method if other than guideline:
- The purpose of the in silico study was to determine the water solubility of test item in pure water at 25°C.
The determination was performed using a regression method in which validated log KOW values are plotted against
the log of sub-cooled liquid water solubility from studies of high quality. These have been carried out using one of the
methods recommended in the OECD guideline 105 or an adaptation of these. - GLP compliance:
- no
Test material
- Reference substance name:
- Isopropyl 2-ethylhexanoate
- EC Number:
- 266-549-5
- EC Name:
- Isopropyl 2-ethylhexanoate
- Cas Number:
- 67024-46-8
- Molecular formula:
- C11H22O2
- IUPAC Name:
- isopropyl 2-ethylhexanoate
- Test material form:
- liquid
Constituent 1
Results and discussion
Water solubility
- Key result
- Water solubility:
- 9.99 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not available for QSAR study.
Applicant's summary and conclusion
- Conclusions:
- Water solubility calculated at 9.99 mg/L at 25 °C.
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