Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 629-679-7 | CAS number: 42482-06-4
- 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:
- key study
- Study period:
- Jan 2012-Sept 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- other: OSA is a surface-active material and OECD Guideline 107 states that, for a surface-active material, Kow is determined by dividing the n-octanol solubility value by the water solubility value.
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: electron impact gas chromatorgraphy/mass spectrophotometry (EI-GC/MS)
- Type:
- Pow
- Partition coefficient:
- >= 48 328.1
- Temp.:
- 22 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- >= 4.68
- Temp.:
- 22 °C
- pH:
- 7
- Details on results:
- A clear solution was observed at a test concentration of 20 mg/L of OSA in pH 7 buffer, indicating that the solubility of OSA is approximately 20 mg/L. This was further confirmed by EI-GC/MS analysis, where the recovery of the test substance was determined to be 10.44 mg/L or 52.2%, w/v with the low recovery rate due to partial hydrolysis.
A visual observation of the solubility of OSA in n-octanol indicated that OSA seemed to be completely soluble regardless of the ratio of OSA in n-octanol. This was further confirmed by EI-GC/MS analysis, where the recovery of the test solution was determined to be 101% at a concentration of 50% in n-octanol (w/v). It was also confirmed that no degradation was observed while the sample was setting for 10 minutes prior to further dilutions.
Buffer quality control samples resulted in measurements ranging from 95.5 to 97.1% (N = 2) during testing. The results of the n-octanol quality control samples resulted in measurements ranging from 109 to 117% (N = 2). Based on these results, it was established that the appropriate quality control was maintained during the analyses.
- Conclusions:
- The partition coefficient (Kow) for octenyl succinic anhyride was estimated based on the solubilities of the material in n-octanol and in aqueous buffer pH 7 at 22 degrees C. Solubility in water was determined by visual observation and by quantitation by EI-GC/MS analysis. The partition coefficient was ≥ 48328.1, and log Kow was ≥ 4.68 based on levels determined by analytic quantitation. The partition coefficient (Kow) was also estimated based on the analytically determined values of the solubility of the test substance in n-octanol and visual estimate of solubility in pH 7 buffer. This less precise value was ≥ 25238.9, and log Kow was ≥ 4.40.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated QSAR model from U.S. EPA EPI Suite.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Validated QSAR model contained in U.S. EPA EPI Suite.
- GLP compliance:
- no
- Type of method:
- other: QSAR model
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.42
- Remarks on result:
- other: QSAR prediction, not conducted at controlled temperature or pH condition.
- Details on results:
- Log Kow(version 1.68 estimate): 3.42
SMILES : O=C(CCC(=O)OCCCCCCC=C)O
CHEM : Octenyl succinate
MOL FOR: C12 H20 O4
MOL WT : 228.29
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 8 | -CH2- [aliphatic carbon] | 0.4911 | 3.9288
Frag | 1 | =CH2 [olefinic carbon] | 0.5184 | 0.5184
Frag | 1 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.3836
Frag | 1 | -COOH [acid, aliphatic attach] |-0.6895 | -0.6895
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 3.4198
------------------------------------------------------------------------------ - Conclusions:
- The octanol-water partition coefficient of octenyl succinate (the hydrolysis product of octenyl succinic anhydride) was estimated by QSAR to be log Kow = 3.42. Data can be read-across among members of the C8-12 Alkenyl Succinic Anhydrides Category, based on common functional groups, similar break-down products and potency patterns among carbon-chain length. This is adequate to fulfill the information requirements, to be the basis for classification and labelling decisions, and for risk assessment.
Referenceopen allclose all
The partition coefficient (Kow) was estimated based on the EI-GC/MS analysis of the solubility of the test substance in the pure solvents to be ≥ 48328.1 and log Kow to be ≥ 4.68.
(The partition coefficient (Kow) was also estimated based on the EI-GC/MS analysis of the solubility of the test substance inn-octanol and visual estimate of solubility in pH 7 buffer to be ≥ 25238.9 and log Kow to be ≥ 4.40.)
Visual observation of OSA in pH 7 buffer solution
Concentration (mg/L) |
Visual Observations |
|
|
0 minutes |
3 minutes |
5 |
- |
- |
10 |
- |
- |
20 |
- |
- |
30 |
+ |
+ |
Note: “-” = clear (transparent).
“+” = cloudy (hazy, immiscible microdroplets).
Partition coefficient (Kow) determination of OSA in n-octanol and pH 7 buffer by EI-GC/MS
Matrix |
Sample ID |
Retention Time (min) |
Analyzed Concentration (mg/L) |
Kow |
Log Kow |
n-Octanol |
OSA –Octanol, 1 minute |
6.996 |
504778.7 |
48328.1 (25238.9)d |
4.68 (4.40)d |
OSA –Octanol, 10 minutes |
6.998 |
555129.9 |
53148.8 (27756.5)d |
4.73(4.44)d |
|
pH 7 buffer |
OSA _ Sa, 20 mg/L |
Nab |
10.4 (52.2%)c |
NA |
a S = Solubility.
b NA = Not Applicable.
c The percent low recovery rate by EI-GC/MS may be attributed to partial hydrolysis.
d Value was calculated based on the ratio of analyzed concentration inn-octanol/visual solubility without hydrolysis.
Note: The values presented in this table were calculated based on unrounded experimental results.
Description of key information
The log Kow is ≥ 4.68.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.68
- at the temperature of:
- 22 °C
Additional information
The n-octanol:water partition coefficient of Tetrapropenyl succinic anhydride (TPSA) was experimentally determined according to an OECD 107 protocol for surface-active substances. The solubilities of the substance in n-octanol and in pH 7 aqueous buffer were individually determined by EI-GC/MS analysis and the ratio (n:octanol to buffer) was calculated. The Kow was estimated to be ≥ 48328.1 and the log Kow to be ≥ 4.68.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.