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Diss Factsheets
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EC number: 231-048-2 | CAS number: 7423-42-9
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- 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:
- Please refer to QMRF and QPRF in the section "Attached justification"
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: CCCCC(CC)COC(=O)C=CC(=O)(O)
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.291
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Conclusions:
- Using KOWWIN v1.68 the log Pow of the test item was calculated to be 4.2912 at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The log Pow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be 4.2912 at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
Reference
Log Kow (version 1.68 estimate): 4.29
SMILES : CCCCC(CC)COC(=O)C=CC(=O)(O)
CHEM : 2-ethylhexyl hydrogen maleate
MOL FOR: C12 H20 O4
MOL WT : 228.29
TYPE |
NUM |
LOG KOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
-CH3 [aliphatic carbon] |
0.5473 |
1.0946 |
Frag |
5 |
-CH2- [aliphatic carbon] |
0.4911 |
2.4555 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
2 |
=CH- or =C< [olefinc carbon] |
0.3836 |
0.7672 |
Frag |
1 |
-COOH [acid, aliphatic attach] |
-0.6895 |
-0.6895 |
Frag |
1 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-0.9505 |
Factor |
1 |
-C(=O)-C=C-C(=O)- [aliphatic attachs] cor. |
1.0235 |
1.0235 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow |
4.2912 |
Description of key information
Using KOWWIN v1.68 the log Pow of the test item was calculated to be 4.2912 at 25 °C. The substance is within the applicability domain of the model.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.291
- at the temperature of:
- 25 °C
Additional information
The partition coefficient of 2-ethylhexyl hydrogen maleate was estimated using KOWWIN v1.68 embedded in EPI Suite v4.10 of EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC). The program is a screening level tool and estimates the log octanol/water partition coefficient log Pow of chemicals using an atom/fragment contribution method. The test substance has a molecular weight of 228.29 g/mol and therefore fits to the applicability domain of this model. A log Pow of 4.29 was derived for the test item.
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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