Registration Dossier
Registration Dossier
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: 279-632-6 | CAS number: 80939-62-4
- 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

Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
The test item is not bioaccumulative according to PBT criteria
Key value for chemical safety assessment
Additional information
QSAR results
Mono-hexylphosphate
QSAR model |
BCF |
Domain |
|
Catalogic v5.11.5; BCF base-line model v02.05 |
3.17 |
45.45% in |
|
T.E.S.T. v4.0.1 Consensus method |
0.85 |
In |
|
VEGA |
CAESAR v2.1.13 |
3 |
Out |
Meylan v1.0.2 |
3 |
Out |
|
Read-Across v1.0.2 |
4 |
Out |
|
UBA |
6 |
logKow within recommended range |
|
EPISuite |
Regression-based estimation |
6.55 |
In |
Arnot-Gobas upper trophic |
4.95 |
In |
|
|
|||
Additional information |
value |
|
|
Log Kow |
1.74 |
|
|
Diammax aver |
1.14 nm |
|
|
Mol weight |
182.15 |
|
Di-hexylphosphate
QSAR model |
BCF |
Domain |
|
Catalogic v5.11.5; BCF base-line model v02.05 |
4.49 |
88.24% in |
|
T.E.S.T. v4.0.1 Consensus method |
6.63 |
In |
|
VEGA |
CAESAR v2.1.13 |
27 |
Out |
Meylan v1.0.2 |
22 |
Could be out |
|
Read-Across v1.0.2 |
9 |
In |
|
UBA |
818 |
logKow within recommended range |
|
EPISuite |
Regression-based estimation |
1.88 |
In |
Arnot-Gobas upper trophic |
277.9 |
In |
|
|
|||
Additional information |
value |
|
|
Log Kow |
4.25 |
|
|
Diammax aver |
1.69 nm |
|
|
Mol weight |
266.30 |
|
Di-tridecylamine branched
QSAR model |
BCF |
Domain |
|
Catalogic v5.11.5; BCF base-line model v02.05 |
7.43 |
88.89% in |
|
T.E.S.T. v4.0.1 Consensus method |
226.51 |
In |
|
VEGA |
CAESAR v2.1.13 |
24 |
Out |
Meylan v1.0.2 |
3 |
Out |
|
Read-Across v1.0.2 |
122 |
In |
|
UBA |
616 – 23271 |
logKow within recommended range |
|
EPISuite |
Regression-based estimation |
10 |
In |
Arnot-Gobas upper trophic |
180 |
In |
|
|
|||
Additional information |
value |
|
|
Log Kow |
8.07 |
|
|
Diammax aver |
1.84 nm |
|
|
Mol weight |
382.71 |
|
Di-tridecylamine linear
QSAR model |
BCF |
Domain |
|
Catalogic v5.11.5; BCF base-line model v02.05 |
8.20 |
82.76% in |
|
T.E.S.T. v4.0.1 Consensus method |
82.10 |
In |
|
VEGA |
CAESAR v2.1.13 |
7 |
Out |
Meylan v1.0.2 |
3 |
Out |
|
Read-Across v1.0.2 |
21 |
In |
|
UBA |
12983 |
logKow within recommended range |
|
EPISuite |
Regression-based estimation |
70.8 |
In |
Arnot-Gobas upper trophic |
99.29 |
In |
|
|
|||
Additional information |
value |
|
|
Log Kow |
8.51 |
|
|
Diammax aver |
3.39 nm |
|
|
Mol weight |
383.72 |
|
The bioaccumulation potential of CAS 80939-62-4 was assessed in a weight of evidence approach using different QSAR models as well as other parameters, i.e. log Kow and Diammax aver. Some representative structures were not in the domains of some QSAR tools. Moreover, the UBA model does not take mitigating factors, e.g. water solubility or metabolism, into account. Therefore, these results should only be taken into account with reservation. Experimental data are not available.
The compound is a UVCB substance consisting of negatively charged mono- or dihexylphosphate and positively charged di-tridecylamine in various C-chain compositions.
According to the QSAR results the mono-hexylphosphate part of the compound is not expected to accumulate in organisms. The QSAR BCF results are all well below 100. Additionally, the substance has a calculated log Kow of 1.74 which is clear proof of the compound’s non-bioaccumulative potential.
The di-hexylphosphate revealed similar results. None of the applied QSAR models gave alarming results. The calculated BCF values were well below 100 with the exception of one of the UBA models. Here a BCF of 818 was calculated. This result takes only the calculated log Kow of 4.25 into account and should therefore not to be overestimated. The read across approach of the VEGA tool delivered interesting results. According to this model different structurally similar compounds with existing experimental BCF values are available. The three most similar compounds were CAS 126-73-8, CAS 298-07-7 and CAS 78-42-2). Neither of these compounds have experimentally derived BCF values of greater than 20. Therefore, it can be assumed that the target compound has a BCF in a similar range. Taking all the available data into account this compound is not regarded to significantly accumulate in organisms.
Taking the raw materials of the production process into account, branched di-tridecylamine (in contrast to linear di-tridecylamine) is most likely the dominating isomer.
With the exception of the UBA models the results for branched di-tridecylamine were clearly below 300. The VEGA read across tool delivered similar structures with known experimental values. The most similar structure delivered by the model was CAS 1116-76-3 which has an experimentally derived BCF of 93. It is assumed that the BCF of the target compound is in a similar range. The log Kow of the compound was within the recommended range of two of the UBA models which revealed values of 616 and 23271, respectively. As mentioned above, these models only use the (calculated) log Kow of the compound and do not take mitigating factors into account. Therefore, these results are not considered in the weight of evidence approach. Branched di-tridecylamines have an average maximum diameter of 1.84 nm which is additional proof that this isomer has a limited potential to cross biological membranes.
Linear di-tridecylamines revealed QSAR results below 100. Again, the VEGA read across model delivered structurally similar compounds (CAS 1116-76-3, CAS 4051-66-5 and CAS 110-30-5) with BCF values below 93. The target compound’s BCF is believed to be in a similar range. Out of the different tools only one UBA model delivered a BCF value of 12983 which is not taken into account due to the above mentioned limitations of the model. Additionally this isomer has a very limited potential to cross biological membranes due to an average maximum diameter of 3.39 nm.
In summary, representative structures of the uvcb substance were assessed in a weight of evidence approach to judge their potential to bioaccumulate. Neither the hexylphosphate part nor the tridecylamine part of the substance was found to have an increased potential to bioaccumulate. The BCF values of the representative structures are all clearly below the PBT cut-off criterion of 2000. Furthermore, under environmental conditions the single compounds are negatively (hexylphosphate) or positively (tridecylamine) charged which further decreases the potential to bioaccumulate.
In conclusion, significant accumulation in organisms is not to be expected.
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.
