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Diss Factsheets
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EC number: 271-678-5 | CAS number: 68603-87-2
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- 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:
- 1. SOFTWARE
Estimation Program Interface (EPI) Suite
2. MODEL (incl. version number)
KOCWIN v2.00 included in EPI-Suite v 4.11, 2000-2012.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
A SMILES notation (OC(=O)CCCCC(=O)O) was entered in the initial data entry screen.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL AND APPLICABILITY DOMAIN
a) Domains:
i. Molecular weights:
With a molecular weight of 146.14 g/mol the substance is within the range of the training set (32 - 665 g/mol) as well as in the range of the validation set (27 – 991 g/mol).
ii. Structural fragment domain:
Regarding the structure of adipic acid the fragment descriptors found by the program are complete and listed in Appendix D (KOCWIN Fragment and Correction Factor descriptors).
iii. Mechanism domain:
No information available.
iv. Metabolic domain, if relevant:
Not relevant.
b) Structural analogues: no information available
c) Considerations on structural analogues: no information available
3.4 The uncertainty of the prediction (OECD principle 4)
Adipic acid is not highly complex and the rules applied for the substance appear appropriate. An individual uncertainty for the investigated substance is not available.
5. ADEQUACY OF THE RESULT
Regulatory purpose:
The data may be used under any regulatory purpose.
Approach for regulatory interpretation of the model result:
If no experimental data are available, the estimated value may be used to fill data gaps needed for hazard and risk assessment, classification and labelling and PBT / vPvB assessment. Further the value is used for other calculations.
Outcome:
The prediction of organic carbon partition coefficient yields a useful result for further evaluation.
Conclusion:
The result is considered as useful for regulatory purposes. - Reason / purpose for cross-reference:
- read-across: supporting information
- Principles of method if other than guideline:
- QSAR Estimation Method: KOCWIN v2.00 included in EPI-Suite v 4.11, 2000-2012
- GLP compliance:
- no
- Remarks:
- Calculation model, thus no GLP compliance required.
- Type of method:
- other: calculated
- Media:
- soil
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material
PHYSICO-CHEMICAL PROPERTIES
[*) Properties that should be provided for the HPLC method]
- Vapour pressure: 0.097 hPa at 18.5°C (Kirk-Othmer)
- Water solubility*: 23 g/L at 25°C (MITI, 1992)
- Solubility in organic solvents*: Adipic acid is not stable in alcohol. The corresponding ester is formed (Beyer, 2004).
- Henry's Law constant: 9,656e-9 hPa m³/mol 25°C (Currenta, 2009)
- log Pow*: 0.093 at pH 3.3 (BASF-Study, 1988)
- pKa: 4.34-5.44 at 18°C; 4.43-5.42 at 20°C; 4.43 at 25°C (Beilstein, 2003) - Type:
- Koc
- Value:
- 24.34 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Calculation based on MCI method.
- Type:
- Koc
- Value:
- 1.61 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Calculation based on log Kow method
- Transformation products:
- not measured
- Validity criteria fulfilled:
- yes
- Conclusions:
- The estimated Koc values for adipic acid, using different accepted calculation methods are 1.61 L/kg (low Kow method) and 24.34 L/kg (MCI method). This result is acceptable for regulatory purposes.
- Executive summary:
The estimated Koc values for adipic acid, using different accepted calculation methods are 1.61 L/kg (low Kow method) and 24.34 L/kg (MCI method). This result is acceptable for regulatory purposes.
Reference
Description of key information
For the mixture no data on adsorption properties are available. Adipic acid is applied for read-across approach. The estimated Koc values for adipic acid, using different accepted calculation methods are 1.61 L/kg and 24.34 L/kg (Kow/MCI method respectively). (Currenta, 2019)
Key value for chemical safety assessment
- Koc at 20 °C:
- 1.61
Additional information
There is no adsorption / desorption test for dicarboxylic acids available.
Under environmental relevant pHs, adipic-, succinic- and glutaric acid exist predominantly in the dissociated form, based upon the individual pKa values of each cinstituent. At pH 5 to 9, the substances will be deprotonated resulting in the corresponding anion. As cationic substances in particular generally adsorb strongly, an adsorption potential of the dissociated form of the dicarboxylic acids is not expected. Nevertheless, in order to predict the mobility and fate of dicarboxylic acids in soil and sediments results from adipic acid were used, since the physico-chemical properties are very similar to the other dicarboxylic acids, and data on Koc for adipic acid are already estimated. For that purpose, the organic carbon-water partition coefficient (Koc) is calculated (Currenta, 2019) using different estimation methods following the recommendations of the Guidance document on information requirements and chemical safety assessment, chapter R.7a: Endpoint specific guidance document R.7a (ECHA, 2008). The log Kow of 0.093 was measured at pH 3.3, where the substance exists in its neutral from. This value is used as a worst-case assumption for calculation of the adsorption coefficient. Methods for estimating Koc, based on statistical relationships between Koc and the octanol/water partition coefficient (Kow) are used for calculation. Moreover, the Koc is estimated with the EPI Suite program (v. 3.20) of the U.S. Environmental Protection Agency. Here, calculations are based upon the molecule structure using the molecular connectivity method.
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