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Diss Factsheets
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EC number: 203-063-4 | CAS number: 102-87-4
- 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
![](https://poisoncentres.echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_physical-and-chemical-properties.png)
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- other: unpublished calculation
- Title:
- Unnamed
- Report date:
- 2018
Materials and methods
- Principles of method if other than guideline:
- The calculation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11.
This QSPR software complies with the OECD principles which stated in “QSPR prediction of physico-chemical properties for REACH” and was published in the SAR and QSAR in Environment Research in 2013 (Dearden, J.C., Rotureau, P., Fayet G. (2013). QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, Vol. 24, No.4, 279-318). - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Tridodecylamine
- EC Number:
- 203-063-4
- EC Name:
- Tridodecylamine
- Cas Number:
- 102-87-4
- Molecular formula:
- C36H75N
- IUPAC Name:
- tridodecylamine
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 16.24
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model
Any other information on results incl. tables
The molecular weight within range of training and validation set.
1. KOWWIN Program (v1.68) Results:
Log Kow(version 1.68 estimate): 16.24
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
-CH3 [aliphatic carbon] |
0.5473 |
1.6419 |
Frag |
33 |
-CH2- [aliphatic carbon] |
0.4911 |
16.2063 |
Frag |
1 |
-N< [aliphatic attach] |
-1.8323 |
-1.8323 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 16.2449
2. Assessment of estimation domain (molecular weight, fragments, correction factors):
Model: |
KOWWIN v1.68 |
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Substance: |
see "Test material information" |
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CAS: |
102-87-4 |
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SMILES: |
see "Test material information" |
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Molecular Weight: |
522.01 |
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Molecular weight |
Minimum |
Maximum |
Average |
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Training set |
18.02 |
719.92 |
199.98 |
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Validation set |
27.03 |
991.15 |
258.98 |
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Assessment of molecular weight |
Molecular weight within range of training and validation set. |
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Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency |
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The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef). |
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Max = maximum number of the fragment or correction factor that occurs in any individual compound |
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Number = the number of individual compounds having the fragment or correction factor in the dataset |
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The training dataset includes a total of 2447 compounds. |
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The validation dataset includes a total of 10946 compounds. |
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Part 1: Fragments |
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Fragment |
Descriptor |
Coef |
Training Set |
Validation Set |
No. of instances of each fragment for the current substance |
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Max |
Number |
Max |
Number |
. |
-CH3 |
[aliphatic carbon] |
0.5473 |
13 |
1401 |
20 |
7413 |
3 |
-CH2- |
[aliphatic carbon] |
0.4911 |
18 |
1083 |
28 |
7051 |
33 |
-N< |
[aliphatic attach] |
-1.8323 |
4 |
308 |
6 |
2304 |
1 |
Part 2: Correction Factors
Not applicable as no correction factors were used.
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of substance was estimated to be log Pow= 16.24 at 25°C
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.
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