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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 268-596-7 | CAS number: 68130-53-0
- 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:
- key study
- Study period:
- February 2014
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- The substance is a UVCB. Standard tests for partition coefficient are intended for single substances and are not appropriate for this complex substance. It is unlikely that a study result would give anything other than a “greater than” limit value of the highest value available in the tests available, which allow for the following ranges: Shake Flask Method: log POW between -2 and 4 HPLC method: log POW between 0 and 6 Slow-Stirring Method: 5 to 8 Conducting one of these tests is likely to give a limit value. On this basis, a QSAR value was determined to be a more appropriate assessment for this substance. An appropriate QPRF is attached below.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds. KOWWIN requires only a chemical structure to estimate a log P. Structures are entered into KOWWIN by SMILES (Simplified Molecular Input Line Entry System) notations.
The KOWWIN program and estimation methodology were developed at Syracuse Research Corporation.
KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995). See the Meylan and Howard (1995) journal article for a more complete description of KOWWIN’s methodology.
The KOWWIN training and validation datasets can be downloaded from the Internet at:
http://esc.syrres.com/interkow/KowwinData.htm
References:
Hansch, C and Leo, A.J. 1979. Substituent Constants for Correlation Analysis in Chemistry and Biology; Wiley: New York, 1979.
Daylight. 1995. CLOGP Program. Daylight Chemical Information Systems. Von Karman Ave., Irvine, CA 92715. (web-site as of March 2008: http://www.daylight.com/)
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: Not required - QSAR calculation
- Key result
- Type:
- log Pow
- Partition coefficient:
- 9.66
- Temp.:
- 25 °C
- Remarks on result:
- other: trimethylolpropane tri-ester with 2xC7 acids, 1xC8 acids; MW 484; pH not considered in calculation
- Key result
- Type:
- log Pow
- Partition coefficient:
- 10.15
- Temp.:
- 25 °C
- Remarks on result:
- other: trimethylolpropane tri-ester with 1xC7 acids, 2xC8 acids; MW 498; pH not considered in calculation
- Key result
- Type:
- log Pow
- Partition coefficient:
- 10.64
- Temp.:
- 25 °C
- Remarks on result:
- other: trimethylolpropane tri-ester with 2xC7 acids, 1xC10 acids or 3xC7 acids; MW 512; pH not considered in calculation
- Key result
- Type:
- log Pow
- Partition coefficient:
- 11.13
- Temp.:
- 25 °C
- Remarks on result:
- other: trimethylolpropane tri-ester with 1xC7 acids, 1xC8 acids and 1xC10 acids; MW 526; pH not considered in calculation
- Type:
- log Pow
- Partition coefficient:
- 11.62
- Temp.:
- 25 °C
- Remarks on result:
- other: trimethylolpropane tri-ester with 2xC7 acids, 1xC10 acids; MW 540; pH not considered in calculation
- Details on results:
- the log Pow was calculated for the most relevant constituents of this UVCB with area % > 10% in the GC-FID chromatogram (see also sections 1.2 and 8)
- Conclusions:
- Based on structural features, the log Pow of the components of Hatcol 1510 which are present for more than 10% (w/w) were calculated to be 9.66, 10.15, 10.64, 11.13 and 11.62 using EPISuite 4.11 (estimation with KOWWIN Program (v1.68)). Whilst the high values indicate that the substance in theory could have the potential to bioaccumulate, however the high log Pow is considered to be more a consequence of poor water solubility than a lipophilic tendency and is considered to be not indicative of the tendency to bioaccumulate in lipid tissues of aquatic organisms. This is based in part on an evaluation of literature data which demonstrates a tendency for the Bioconcentration Factor (BCF) to decrease as Log Pow increases above 6.
Reference
1. log Pow calculation for component MW 484, present for ca 12.4% (w/w) in Hatcol 1510:
SMILES : CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCCC
CHEM : TMP tri-ester, 2xC7 acids, 1xC8 acids
MOL FOR: C28 H52 O6
MOL WT : 484.72
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892
Frag | 20 | -CH2- [aliphatic carbon] | 0.4911 | 9.8220
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 9.6563
2. log Pow calculation for component MW 498, present for ca 14.9% (w/w) in Hatcol 1510:
SMILES : CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCC
CHEM : TMP tri-ester, 1xC7 acids, 2xC8 acids
MOL FOR: C29 H54 O6
MOL WT : 498.75
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892
Frag | 21 | -CH2- [aliphatic carbon] | 0.4911 | 10.3131
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 10.1474
3. log Pow calculation for component MW 512, present for ca 15% (w/w) in Hatcol 1510:
SMILES : CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
CHEM : C7 -tri-ester
SMILES : CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCC
CHEM : TMP tri-ester, 2xC7 acids, 1xC10 acids
MOL FOR: C30 H56 O6
MOL WT : 512.78
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892
Frag | 22 | -CH2- [aliphatic carbon] | 0.4911 | 10.8042
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 10.6385
4. log Pow calculation for component MW 526, present for ca 20.4% (w/w) in Hatcol 1510:
SMILES : CCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCCC
CHEM : TMP tri-ester, 1xC7 acids, 1xC8 acids, 1xC10 acids
MOL FOR: C31 H58 O6
MOL WT : 526.80
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892
Frag | 23 | -CH2- [aliphatic carbon] | 0.4911 | 11.2953
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 11.1296
5. log Pow calculation for component MW 540, present for ca 12.9% (w/w) in Hatcol 1510:
SMILES : CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCC
CHEM : TMP tri-ester, 2xC8 acids, 1xC10 acids
MOL FOR: C32 H60 O6
MOL WT : 540.83
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892
Frag | 24 | -CH2- [aliphatic carbon] | 0.4911 | 11.7864
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 11.6207
Description of key information
The log Kow values for the components present at more than 10% (w/w) were estimated using the KOWWIN Program (v1.68).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 9.66
- at the temperature of:
- 20 °C
Additional information
In order to give an indication of the possible log Kowof the test substance, this property was calculated for the most abundant esters present in the substance (> 10% w/w). The log Kowvalues were estimated using the KOWWIN Program (v1.68). Based on structural features, the log Kow values for the 5 components of the test substance present at more than 10% (w/w) were calculated to be 9.66, 10.15, 10.64, 11.13 and 11.62.
Whilst the high values indicate that the substance in theory could have the potential to bioaccumulate, however the high log Pow is considered to be more a consequence of poor water solubility than a lipophilic tendency and is considered to be not indicative of the tendency to bioaccumulate in lipid tissues of aquatic organisms. This is based in part on an evaluation of literature data which demonstrates a tendency for the Bioconcentration Factor (BCF) to decrease as Log Pow increases above 6.
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.