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Diss Factsheets
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EC number: 931-216-1 | CAS number: 1335202-95-3
- 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
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Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
ACD/PhysChem Suite
2. MODEL (incl. version number)
ACD/PhysChem Suite for prediction of octanol-water partitioning coefficient Koc resp. LogD; ACD/Labs version B
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Monoester:
O=C(CCCCCCCCCCCCCCCCC)OCC[N+](C)(CCO)CCO
bzw.: C25 H53 NO4
Diester:
O=C(CCCCCCCCCCCCCCCCC)OCC[N+](C)(CCOC(=O)CCCCCCCCCCCCCCCCC)CCO
bzw. C43 H87 NO5
Triester:
O=C(CCCCCCCCCCCCCCCCC)OCC[N+](C)(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)C
CCCCCCCCCCCCCCCC
bzw. C61 H121 NO6
structural formulas see attached QPRF
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attached QMRF
5. APPLICABILITY DOMAIN
i. descriptor domain
not information available
ii. structural fragment domain
Training substance and calculated substance have almost identical structural descriptors with one exception: substance in training data set “user database” contains exclusive esterified ethanolamine alcohol function. Free ethanolamine alcohol function as present in compound 1 and compound 2 is not represented. The influence of the missing alcohol function on the calculation result, compared to quaternary ammonium function, is expected to be minor.
6. ADEQUACY OF THE RESULT
Considerations on structural analogues:
Measured value for MDEA Esterquat (log Kow = 5.38) and calculated value for compound I with the identical number of ester groups, quaternary nitrogen but with additional polar free CH2-CH2-OH (log Kow = 5.04) seems to be comprehensible. The extrapolation on the monoester and triester is in correspondence with similar programs (EpiWin) and comparison with the few measured values.
The results are considered to be adequate for risk assessment. - Guideline:
- other:
- Principles of method if other than guideline:
- Kow values were calculated for Mono-, Di- and Triester of TEA-Esterquat (C18 chain-length, saturated), separately, using the chemical properties prediction software ACD/Labs v12 of company Advanced Chemistry Development, Inc. (www.acdlabs.com) and experimental data of [Me-14C] MDEA Esterquat (NOTOX 489708) as training substance.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 4.96
- Temp.:
- 25 °C
- pH:
- ca. 7
- Remarks on result:
- other: calculation method, neutral pH is assumed; Calculated (weighted) value based on measured properties of similar substances and by consideration of approximate mole fractions of Mono-, Di- and Triester of TEA-Esterquats.
- Conclusions:
- The mean weighted log Kow for TEA-Esterquat (C18 satd. chains) was calculated for log Kow = 4.96 (chemical properties prediction software ACD/Labs v12).
- Executive summary:
Kow values for the most lipophilic Mono-, Di- and Triester species of TEA-Esterquats (C18 chain-length, saturated) were calculated separately, using the chemical properties prediction software ACD/Labs v12 of company Advanced Chemistry Development, Inc. and experimental data of [Me-14C] MDEA Esterquat (NOTOX 489708). For experimental data input to ACD/Labs, adsorption coefficients of [Me-14C] MDEA Esterquat were used as training data for calculation of the log Kow according to the Lyman-method. Individual log Kow values were -2.95 (Monoester), 5.04 (Diester) and 13.93 (Triester) of TEA-Esterquat (C18 satd). Outputs were then weighted to calculate a mean log Kow. The calculated log Kow of TEA-EQ (C18 satd) was 4.96.
Reference
Description of key information
weighted mean log Kow of oleic acid-based TEA-esterquat: 4.96
Monoester: -2.95
Diester: 5.04
Triester: 13.93
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.96
- at the temperature of:
- 25 °C
Additional information
No experimental data are available for the target substance oleic acid-based TEA-Esterquat. However, the log Kow was determined for the source substance partially unsaturated TEA-Esterquat. In addition, the n-Octanol/water partitioning coefficient was calculated using a QSAR model.
The n-Octanol/water partitioning coefficient (log Kow) of partially unsaturated TEA-Esterquat was calculated from the individual solubilities in 1-octanol and water at 20 °C, respectively. The log Kow is reported to be 1.9 at 20°C.
However, due to the surface-active properties of the test substance, the 'real' water solubility is overestimated. Therefore, the result should be treated with care.
Due to uncertainties with the measured values for surface active substances, a calculation of the n-octanol/water-partition coefficient (log Kow) was performed. Kow values fort the most lipophilic Mono-, Di- and Triester species (C18 chain-length, saturated) were calculated separately, using the chemical properties prediction software ACD/Labs v12 of company Advanced Chemistry Development, Inc. and experimental data of [Me-14C] MDEA Esterquat (NOTOX 489708). For experimental data input to ACD/Labs, adsorption coefficients of [Me-14C] MDEA Esterquat were used for calculation of the log Kow according to the Lyman-method. Individual log Kow values were -2.95 (Monoester), 5.04 (Diester) and 13.93 (Triester). Outputs were then weighted to calculate a mean log Kow. The calculated log Kow of TEA-EQ was 4.96. This value was used as a reasonable worst case for the assessment.
Supporting data on the structurally related source substance MDIPA-Esterquat C16-18 and C18 unsatd. are included to justify read-across: the log Kow was derived from a measured distribution coefficient, log Koc, between water and organic carbon of soils and sludges for this substance according to OECD guideline 106. A log Kow of 4.43 was derived.
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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