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Diss Factsheets
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EC number: 926-195-0 | CAS number: 1176284-65-3
- 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:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- OECD 105 Guideline study without GLP auditing. The conclusion states that there were no observations arousing doubts concerning the accuracy of the results and the validity of the study.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.2
- Temp.:
- 25 °C
- pH:
- > 4 - < 7
- Remarks on result:
- other:
- Remarks:
- pH not reported in this study
- Key result
- Type:
- log Pow
- Partition coefficient:
- < 0.3
- Temp.:
- 25 °C
- pH:
- > 4 - < 7
- Remarks on result:
- other:
- Remarks:
- pH not reported in this study
- Details on results:
- The test substance eluted primarily in 8 peaks, but the preponderance of material is found in the peaks 1 and 8. Due to the fact that the retention time of peak 1 lay below the retention time of thiourea (log POW is not calculable) the log POW of this peak is stated as < 0.3 (log POW of 2-Butanone). The calculation of the log POW of the peak 8 is not possible, because this peak eluted not in the isocratic part of the HPLC program. Because the retention time of the test substance peak is higher than the retention time of DDT (35.2 minutes) the log POW of peak 8 is stated as > 6.2 (log POW of DDT). The log POW of ZWA 5496/100 is stated as log POW < 0.3 to > 6.2.
- Conclusions:
- The log Pow for the test substance is > 6.22, in a study using the OECD 117 (HPLC) method. The test material eluted after the highest elution standard, DDT, so the log Pow is concluded to be higher than this standard.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- April 2017
- 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 limited documentation / justification
- Justification for type of information:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA).
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Theoretical ester which represents a structural analogue and having characteristics which meet criteria of the applicability domain.
O=C(OCCCCCC)CCCCCCCC(C(C(=O)(OC))CC(=O)(OC))C=CC=CCC=CCC
The structure is a succinyl-modified apha-linolenic acid derived from saponified Linseed oil, which contains a terminal free acid moiety esterified with a hexyl-group to mimic the triglyceride, and which also contains a side-chain methyl ester to remove issues associated with ionization of an acid group. These modifications allow the theoretical structure to stay within the applicability domain of the model, but retain the properties of the registered substance. - Analytical method:
- other: KOWWIN (v1.68)
- Key result
- Type:
- log Pow
- Partition coefficient:
- 9.96
- Temp.:
- 25 °C
- pH:
- > 4 - <= 7
- Remarks on result:
- other: limits of QSAR Prediction report
- Remarks:
- The pH was not given in the QSAR Prediction report
- Details on results:
- Structure Octanol-water partition coefficient (Kow) Log Kow (est) Wat Sol, mg/L Koc, L/kg Log Koc
1 2.20E+07 6.343 2.58E-02 8.57E+04 4.933
2 4.68E+09 9.67 1.02E-04 1.66E+05 5.22
3 9.12E+09 9.96 2.03E-06 1.33E+07 7.1251 - Conclusions:
- The estimated log Kow value of a theoretical representative structure with characteristics of the UVCB substance is 9.96.
Referenceopen allclose all
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 9.96
SMILES : O=C(OCCCCCC)CCCCCCCC(C(C(=O)(OC))CC(=O)(OC))C=CC=CCC=CCC
CHEM :
MOL FOR: C30 H50 O6
MOL WT : 506.73
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892
Frag | 15 | -CH2- [aliphatic carbon] | 0.4911 | 7.3665
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228
Frag | 6 | =CH- or =C< [olefinc carbon] | 0.3836 | 2.3016
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 9.9576
Description of key information
Log Kow = 9.96 (est.)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 9.96
- at the temperature of:
- 25 °C
Additional information
Testing of the UVCB test substance for the log Kow endpoint determined to be technically infeasible. The constituents of the complex UVCB test substance are diverse, and unable to be easily modeled. A representative ester was devised which represents a "worst case" for exposure. The behaviour of this representative ester for solubility in water, log Kow and log Koc was examined using EPI-Suite models. The log Kow was determined to be 9.96.
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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