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EC number: 285-089-6 | CAS number: 85029-63-6
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- November 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 limited documentation / justification
- Justification for type of information:
- QSAR (KOCWIN v. 2.00) was applied for estimation of organic carbon normalized adsorption coefficient (Koc). The applicability domain of the valid KOCWIN model (see attached QMRF) generally comprises constituents of the UVCB submission substance. A structure representative for constituents of the UVCB was used for Koc estimation. All functional groups of the molecule were very well represented within the training set compounds. The representative structure is within the applicability domain of the model.
- Guideline:
- other: ECHA Guidance on Information Requirements and Chemical Safety Assessment. Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- 2008
- Guideline:
- other: ECHA Practical guide How to use and report (Q)SARs
- Version / remarks:
- 2016
- Principles of method if other than guideline:
- The organic carbon normalized adsorption coefficient (Koc) was calculated by KOCWIN v. 2.00 included in EPI Suite TM v4.1 (EPA, 2011) developed by the US-EPA. It was estimated using a weight of evidence including two valid models, the first order molecular connectivity index (MCI) based method as published (Meylan et al., 1992) and the log Kow based method.
Reference:
Meylan, W.; Howard, P.H.; Boethling, R.S. (1992)
Molecular topology/fragment contribution method for predicting soil sorption coefficients
Environmental Science & Technology, 26, 1560-1567 - GLP compliance:
- no
- Type of method:
- other: QSAR
- Media:
- soil
- Specific details on test material used for the study:
- Representative structure used for QSAR estimation:
Reaction product from main constituents as determined within certificate of analysis, dated 2015-11-18, Document-No. AZ-069, Batch no. ESD0021912.
Main constituent A , as given by oligomer distribution of "Diglycerol": Glycerol (45.6% area);
Main constituent B as given by chain length distribution of Coco fatty acid determined by gas chromatography: C12 carbonic acid (n-tridecanoic acid) (50% area);
Representative structure for reaction product from main constituents (SMILES Code):
CCCCCCCCCCCCC(=O)OCC(O)CO
(Glycerol monotridecanoate) - Key result
- Sample No.:
- #1
- Type:
- Koc
- Remarks:
- QSAR KOCWIN v.2.00
- Value:
- 107.4 L/kg
- Matrix:
- Soil
- Remarks on result:
- other: Geometric mean value of results from a) MCI Method (53.04 L/kg) and b) log Kow based method (217.6 L/kg)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Organic carbon normalized adsorption coefficient (Koc) calculated by KOCWIN v. 2.00 included in EPI Suite TM v4.1 (EPA, 2011) :
Koc = 107.4 L/kg;
log Koc = 2.03 (dimensionless) - Executive summary:
QSAR (KOCWIN v. 2.00 included in EPI Suite TM v4.1 (EPA, 2011)) was applied for estimation of organic carbon normalized adsorption coefficient (Koc). The applicability domain of the valid KOCWIN model (see attached QMRF) generally comprises constituents of the UVCB submission substance. A structure representative for constituents of the UVCB was used for Koc estimation. All functional groups of the molecule were very well represented within the training set compounds. The representative structure is within the applicability domain of the model.
The geometric mean value of results from a) MCI Method (53.04 L/kg) and b) log Kow based method (217.6 L/kg) was taken as the final result:
Koc = 107.4 L/kg
log Koc = 2.03 (dimensionless)
- Endpoint:
- adsorption / desorption: screening
- Data waiving:
- other justification
- Justification for data waiving:
- the study does not need to be conducted because the substance and its relevant degradation products decompose rapidly
- Reason / purpose for cross-reference:
- data waiving: supporting information
Referenceopen allclose all
KOCWIN software output:
SMILES : CCCCCCCCCCCCC(=O)OCC(O)CO
CHEM :
MOL FOR: C16 H32 O4
MOL WT : 288.43
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 9.702
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6574
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 1.7246
Estimated Koc: 53.04 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 4.16
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.2261
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656
Corrected Log Koc .................................. : 2.3376
Estimated Koc: 217.6 L/kg <===========
Description of key information
Waiving according to REACH Annex VIII, column 2 (the substance and its relevant degradation products decompose rapidly).
The valid QSAR calculation for log Koc was performed for the required exposure assessment (key value).
Organic carbon normalized adsorption coefficient (Koc) calculated by KOCWIN v. 2.00 included in EPI Suite TM v4.1 (EPA, 2011) (performed 2017):
Koc = 107.4 L/kg / log Koc = 2.03 (dimensionless)
Key value for chemical safety assessment
- Koc at 20 °C:
- 107.4
Additional information
QSAR calculation
In a supporting study, QSAR (KOCWIN v. 2.00 included in EPI Suite TM v4.1 (EPA, 2011)) was applied for estimation of organic carbon normalized adsorption coefficient (Koc). The applicability domain of the valid KOCWIN model (see attached QMRF) generally comprises constituents of the UVCB submission substance. A structure representative for constituents of the UVCB was used for Koc estimation. All functional groups of the molecule were very well represented within the training set compounds. The representative structure is within the applicability domain of the model. The geometric mean value of results from a) MCI Method (53.04 L/kg) and b) log Kow based method (217.6 L/kg) was taken as the final result: Koc = 107.4 L/kg / log Koc = 2.03 (dimensionless).
[LogKoc: 2.03]
[LogKoc: 2.03]
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