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Diss Factsheets
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EC number: 948-040-6 | CAS number: -
- 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:
- weight of evidence
- Study period:
- 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 adequate and reliable documentation / justification
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6, QSAR used and validated for the endpoints that would be derived using OECD 107, "Partition Coeficient (n-octanol/water): Shake Flask Method" (2) and No. 123 "Partition Coeficient (n-octanol/water): Slow Stirring Method”
- Principles of method if other than guideline:
- The determination was performed using a fragment based approach in which the molecule is divided into large and small fragments and each fragment is related to a specific log KOW contribution which may be positive or negative. The final log KOW is determined by simple addition of the fragments. The predicted log KOW values have been validated against high quality experimental studies generally using the shake-flask method but slow-stir values have been used when available. The results are considered to be as accurate as those from a good quality OECD 107 or 123 study.
- Specific details on test material used for the study:
- SMILES: CCCCNCCCC
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.8
- Temp.:
- 25 °C
- Remarks on result:
- other: (Q)SAR predicted value
- Details on results:
- Log KOW of N-butylbutan-1-amine (dibutylamine) was predicted using the iSafeRat® module. The structure (e.g. SMILES) was the input used into the model. The fragment contribution values relevant to the chemical structure of N-butylbutan-1-amine (dibutylamine) were added together to get the final log KOW prediction.
a. Domains:
i. Descriptor domain
Not relevant
ii. Structural fragment domain
All the required fragment contribution values were available from the iSafeRat® log KOW module. Since no missing fragments were identified, N-butylbutan-1-amine (dibutylamine) is within the structural fragment domain of the model. The fragments (and number of occurrences) used for the calculation are as following:
•core: nonane x1
•amine (secondary) x1
iii. Mechanism domain
Not relevant.
iv. Metabolic domain, if relevant
Not relevant.
b. Structural analogues:
Proprietary.
c. Considerations on structural analogues
Not relevant.
The log KOW of N-butylbutan-1-amine (dibutylamine) was predicted as 2.8 at 25 °C. - Conclusions:
- The Log Kow of N-butylbutan-1-amine (dibutylamine), estimated using the iSafeRat HA-QSAR v1.8, was 2.8 at 25°C.
The QSAR model meets the criteria set out in section 1.3 of Annex XI to REACH and can be considered a reliable endpoint. - Executive summary:
The Log Kow of N-butylbutan-1-amine (dibutylamine) was predicted using the iSafeRat® Log Kow module with the molecular structure (SMILE notation) as the input.
The log Kow was reliably predicted as 2.8 at 25 ºC.
Reference
Description of key information
Constituent 2: N-butylbutan-1-amine (dibutylamine): Log Kow= 2.8 at 25 °C (REACH guidance on QSAR's R.6, OECD 107 "Partition Coefficient (n-octanol/water): Shake Flask Method", OECD 123 "Partition Coefficient (n-octanol/water): Slow Stirring Method”, Thomas, P. (2018)).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.8
- at the temperature of:
- 25 °C
Additional information
The Log Kow of N-butylan-1 -amine (dibutylamine) was predicted using the iSafeRat® Log Kow module with the molecular structure (SMILES notation) as the input.
The log Kow was reliably predicted as 2.8 at 25 ºC.
Table 1 Log Kow values of whole substance at 25 ºC
Constituent Name |
Log Kow |
N-butylbutan-1 -amine (Dibutylamine) |
2.8 |
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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