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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
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EC number: 431-540-9 | CAS number: 170573-32-7
- 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://echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_environmental-fate-and-pathways.png)
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for methodology and QPRF.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Computational methods:
- The Koc of the test substance was calculated using the MCI (Molecular Connectivity Index) and Kow based approaches of the KOCWIN v 2.01 program (EPISuite v 4.11). Since the test substance is an UVCB, the Koc values were estimated for individual constituents using SMILES codes as the input parameter.
- Key result
- Phase system:
- other: Estimated
- Value:
- 12 590 L/kg
- Remarks on result:
- other: MCI based method (Log Koc= 4.10)
- Key result
- Phase system:
- other: Estimated
- Value:
- 11 130 L/kg
- Remarks on result:
- other: Kow based method (Log Kow= 4.05)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The Koc of the test substance was estimated using the KOCWIN v 2.01 program (EPISuite v 4.11) to be 12590 L/kg (log Koc= 4.10) with the MCI method (EPISuite v 4.11) to be 11130 L/kg (log koc= 4.05).
- Executive summary:
The soil adsorption and desorption potential (Koc) of the test substance, isoC18 MIPA, was estimated using Molecular Connectivity Index (MCI) and Log Kow of the KOCWIN v 2.01 program (EPISuite v 4.11). Using the MCI and log Kow methods, the predicted Koc values for the constituent were estimated to be 12590 and 11130 L/kg, respectively. The corresponding log Koc values were 4.10 and 4.05, respectively (US EPA, 2019). Since the constituent meets the structural fragment molecular descriptor domain criteria as defined in the KOCWIN v 2.01 user guide of EPI Suite, the Koc predictions were considered to be moderately accurate. Based on the above information, the test substance is expected to have a moderate adsorption potential (US EPA, 2012) to soil and sediment, leading to slow migration to ground water. Overall, the Koc predictions for the test substance using KOCWIN model of EPI Suite can be considered to be reliable with high to moderate confidence.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 2020 (Study planned)
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 106 (Adsorption - Desorption Using a Batch Equilibrium Method)
- GLP compliance:
- yes (incl. QA statement)
- Remarks on result:
- other: Planned study
Referenceopen allclose all
Predicted value:
The estimated Koc values for the different constituents using MCI and log Kow methods were as follows:
Table 1: KOC predictions: MCI method
Constituents/Carbon chain length* |
Mean/adjusted conc |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
Log Koc (MCI) |
Koc (L/kg) |
Koc x Xi |
MCI |
Branched |
95 |
1 |
4.10002573 |
1.26E+04 |
12590 |
MW (ID), Structural fragment (ID) |
|
|
|
|
Koc= |
12590.0000 |
|
|
|
|
|
Log Koc= |
4.10 |
|
* Glycerol or MIPA residues have not been considered for QSAR predictions
Table 2: KOC predictions: Log Kow-based method
Constituents/Carbon chain length* |
Mean/adjusted conc |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
Log Koc (log Kow) |
Koc (L/kg) |
Koc x Xi |
Log Kow |
Branched |
95 |
1 |
4.046495164 |
1.11E+04 |
11130 |
MW (ID), log Kow (ID) Structural fragment (ID) |
|
|
|
|
Koc= |
11130.0000 |
|
|
|
|
|
Log Koc= |
4.05 |
|
* Glycerol or MIPA residues have not been considered for QSAR predictions
KOC prediction results
SMILES : O=C(NCC(O)C)CCCCCCCCCCCCCCC(C)C
CHEM : Branched
MOL FOR: C21 H43 N1 O2
MOL WT : 341.58
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 11.520
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.6050
Fragment Correction(s):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
Corrected Log Koc .................................. : 4.0467
Estimated Koc: 1.113e+004 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 6.53
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.5370
Fragment Correction(s):
1 N-CO-C (aliphatic carbon) ............ : -0.0038
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
Corrected Log Koc .................................. : 4.1000
Estimated Koc: 1.259e+004 L/kg <===========
Description of key information
Key value for chemical safety assessment
- Koc at 20 °C:
- 11 130
Additional information
The soil adsorption and desorption potential (Koc) of the test substance, isoC18 MIPA, was estimated using Molecular Connectivity Index (MCI) and Log Kow of the KOCWIN v 2.01 program (EPISuite v 4.11). Using the MCI and log Kow methods, the predicted Koc values for the constituent were estimated to be 12590 and 11130 L/kg, respectively. The corresponding log Koc values were 4.10 and 4.05, respectively (US EPA, 2019). Since the constituent meets the structural fragment molecular descriptor domain criteria as defined in the KOCWIN v 2.01 user guide of EPI Suite, the Koc predictions were considered to be moderately accurate. Based on the above information, the test substance is expected to have a moderate adsorption potential (US EPA, 2012) to soil and sediment, leading to slow migration to ground water. Overall, the Koc predictions for the test substance using KOCWIN model of EPI Suite can be considered to be reliable with high to moderate confidence.
Furthermore, after discussion with ECHA in the frame of a Dossier Improvement Action Plan (DIAP), Koc testing according to OECD Guideline 106 is planned with the isoC18 MIPA in order to support the modelling results obtained with EPISuite across all MIPA-FAA substances.
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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