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EC number: 614-144-2 | CAS number: 67800-94-6
- 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
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Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- from 2021-0125 to 2021-03-19
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.18 (Adsorption / Desorption Using a Batch Equilibrium Method)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 106 (Adsorption - Desorption Using a Batch Equilibrium Method)
- Principles of method if other than guideline:
- The Freundlich adsorption isotherm was not determined. The desorption behavior of the test item was not investigated. These deviations from the guideline are on request of the sponsor.
The extraction efficiency of the soil extraction method was lower than 90%. Despite extensive method development for the extraction, this efficiency could not be optimized.
This deviation is considered to have no impact on the quality and integrity of the study. - GLP compliance:
- yes (incl. QA statement)
- Type of method:
- batch equilibrium method
- Media:
- soil
- Specific details on test material used for the study:
- Three components, o-TDA-1EO-3PO, o-TDA-2EO-5PO and o-TDA-3EO-6PO, of the UVCB substance oTDA-EO-PO, were selected as being representative and analysed in aqueous phases as well as in soil extracts.
- Radiolabelling:
- no
- Test temperature:
- The temperature was in the range of 20 to 25 °C during the course of the study.
- Analytical monitoring:
- yes
- Details on sampling:
- - Concentrations: 2 mg/L
- Sampling interval: Tier 2: 2 h, 4 h, 24 h, 48 h and 72 h
- Details on matrix:
- Standard LUFA soils 2.1, 2.2, 2.3 and 2.4 as well as Eurosoil 2 in contact to 0.01 M CaCl2-solution were used for this study. These matrices have varying adsorption capacities in relation to their content of organic matter, clay, pH and cation exchange capacity. (see table 1)
COLLECTION AND STORAGE
-Origin of soils:
LUFA soils:Landwirtschaftliche Untersuchungs- und Forschungsanstalt LUFA Speyer. Obere Langgasse 40. 67346 Speyer, Germany
Eurosoils: European Commission, Joint Research Centre. Institute for Reference Materials and Measurements IRMM; Retieseweg. B-2440 Geel, Belgium
- Storage conditions:
Eurosoils: Room temperature. in brown glass bottles
LUFA soils: Room temperature. in closed containers
- Soil preparation (e.g.: 2 mm sieved; air dried etc.):
PROPERTIES
Please see table 1 for details - Details on test conditions:
- TEST CONDITIONS
- pH: see table 1
- Temperature: 20-25 °C
TEST SYSTEM
- Reaction vessel: 50 mL polypropylene centrifugation tubes
- Water filtered (i.e. yes/no; type of size of filter used, if any):
- Amount of soil/sediment/sludge and water per treatment (if simulation test):
- Soil/sediment/sludge-water ratio (if simulation test):
- Number of reaction vessels/concentration:
- Measuring equipment:
- Test performed in closed vessels due to significant volatility of test substance:
- Test performed in open system:
- Method of preparation of test solution:
- Are the residues from the adsorption phase used for desorption:
- Other: - Sample No.:
- #1
- Duration:
- 24 h
- Remarks:
- o-TDA-2EO-5PO
- Sample No.:
- #3
- Duration:
- 72 h
- Remarks:
- o-TDA-3EO-6PO
- Sample No.:
- #2
- Duration:
- 48 h
- Remarks:
- o-TDA-1EO-3PO
- Sample No.:
- #2
- Duration:
- 72 h
- Remarks:
- o-TDA-2EO-5PO
- Sample No.:
- #5
- Duration:
- 48 h
- Remarks:
- o-TDA-2EO-5PO
- Sample No.:
- #5
- Duration:
- 72 h
- Remarks:
- o-TDA-1EO-3PO
- Sample No.:
- #1
- Duration:
- 72 h
- Remarks:
- o-TDA-3EO-6PO
- Key result
- Sample No.:
- #3
- Type:
- log Koc
- Remarks:
- o-TDA-3EO-6PO
- Value:
- 5.35 dimensionless
- Matrix:
- LUFA 2.3: Sandy loam (see table 1)
- % Org. carbon:
- 0.412
- Key result
- Sample No.:
- #2
- Type:
- log Koc
- Remarks:
- o-TDA-1EO-3PO
- Value:
- 5.25 dimensionless
- Matrix:
- LUFA 2.2: Loamy sand (see table 1)
- % Org. carbon:
- 1.47
- Key result
- Sample No.:
- #2
- Type:
- log Koc
- Remarks:
- o-TDA-2EO-5PO
- Value:
- 5.21 dimensionless
- Matrix:
- LUFA 2.2. loamy sand (see table 1)
- % Org. carbon:
- 1.47
- Sample No.:
- #5
- Type:
- log Koc
- Remarks:
- o-TDA-2EO-5PO
- Value:
- 3.68 dimensionless
- Matrix:
- Eurosoil 2: Silt loam (see table 1)
- % Org. carbon:
- 3.72
- Sample No.:
- #5
- Type:
- log Koc
- Remarks:
- o-TDA-1EO-3PO
- Value:
- 3.46 dimensionless
- Matrix:
- Eurosoil 2: Silt loam (see table 1)
- % Org. carbon:
- 3.72
- Sample No.:
- #1
- Type:
- log Koc
- Remarks:
- o-TDA-3EO-6PO
- Value:
- 3.45 dimensionless
- Matrix:
- LUFA 2.1: Loamy sand (see table 1)
- % Org. carbon:
- 0.718
- Adsorption and desorption constants:
- see table 3
- Recovery of test material:
- The recovery rate for soil extracts was below 90%. The extraction efficiency could not be optimized, presumably due to rapid formation of NER. See table 4a-c for details.
- Remarks on result:
- other: see table 4 a-c
- Transformation products:
- not specified
- Validity criteria fulfilled:
- yes
- Conclusions:
- It was found that the three selected components had a strong tendency to adsorb on soil and the equilibrium was mainly completely achieved after 72 hours.
- Executive summary:
The adsorption behavior of the test item was investigated on five different soils according to OECD guideline 106 and Council Regulation (EC) No. 440/2008, C.18 (Tier 1 and Tier 2). Three components, o-TDA-1EO-3PO, o-TDA-2EO-5PO and o-TDA-3EO-6PO, of the UVCB substance oTDA-EO-PO, were selected as being representative and analysed in aqueous phases as well as in soil extracts. The determination for adsorption kinetics was performed with a nominal test item concentration of 2 mg test item/L. A soil / solution ratio of 1:50 was used. The concentrations of the test item were measured in aqueous phase and soil extracts at defined sampling points. The sampling points were 2 h, 4 h, 24 h, 48 h and 72 h. The test item was analysed via LC-MS/MS. It was found that the three selected components had a strong tendency to adsorb on soil and the equilibrium was mainly completely achieved after 72 hours. The measured log Koc reached from 3.46 (o-TDA-1EO-3PO at Eurosoil 2) to 5.35 (o-TDA-3EO-6PO at LUFA 2.3).
The Freundlich adsorption isotherm was not determined. The desorption behavior of the test item was not investigated. These deviations from the guideline are on request of the sponsor.
The extraction efficiency of the soil extraction method was lower than 90%. Despite extensive method development for the extraction, this efficiency could not be optimized.
This deviation is considered to have no impact on the quality and integrity of the study.
Reference
Table 2: Tier 2 - Adsorption Kinetics - Results
Applied nominal test item concentration: 2 mg/L; n = 2;
Mobility according to McCall et al. (1980): KOC 0 – 50 very high, KOC 50 – 150 high, KOC 150 – 500 medium, KOC 500 – 2000 low, KOC 2000 – 5000 slight, KOC > 5000 immobile
Matrix | pH Value 1) | MB [%] | teq [h] | Direct Method | Indirect Method | ||||
Kd [mL/g] | KOC [mL/g] | Mobility according to McCall et al. | Kd [mL/g] | KOC [mL/g] | Mobility according to McCall et al. | ||||
o-TDA-1EO-3PO | |||||||||
LUFA 2.1 | 5.8 | 26 | 48 | -0.0001 | -0.02 | very high | 138 | 19263 | immobile |
LUFA 2.2 | 6.2 | 1 | 48 | -0.0002 | -0.01 | very high | 2642 | 179728 | immobile |
LUFA 2.3 | 6.4 | 8 | 72 | -0.0002 | -0.04 | very high | 590 | 143086 | immobile |
LUFA 2.4 | 7.9 | 7 | 72 | -0.00008 | -0.004 | very high | 795 | 42957 | immobile |
Eurosoil 2 | 7.5 | 32 | 72 | -0.00003 | -0.001 | very high | 108 | 2898 | slight |
o-TDA-2EO-5PO | |||||||||
LUFA 2.1 | 5.8 | 54 | 24 | -0.00006 | -0.009 | very high | 45 | 6294 | immobile |
LUFA 2.2 | 6.2 | 2 | 72 | 0.0004 | 0.02 | very high | 2408 | 163790 | immobile |
LUFA 2.3 | 6.4 | 8 | 72 | 0.0004 | 0.09 | very high | 643 | 156075 | immobile |
LUFA 2.4 | 7.9 | 10 | 72 | 0.001 | 0.06 | very high | 524 | 28320 | immobile |
Eurosoil 2 | 7.5 | 31 | 48 | 0.01 | 0.3 | very high | 179 | 4819 | slight |
o-TDA-3EO-6PO | |||||||||
LUFA 2.1 | 5.8 | 72 | 72 | -0.00004 | -0.005 | very high | 20 | 2789 | slight |
LUFA 2.2 | 6.2 | 4 | 48 | 0.0006 | 0.04 | very high | 1745 | 118720 | Immobile |
LUFA 2.3 | 6.4 | 5 | 72 | 0.0004 | 0.09 | very high | 927 | 224884 | Immobile |
LUFA 2.4 | 7.9 | 4 | 72 | 0.003 | 0.2 | very high | 1502 | 81206 | Immobile |
Eurosoil 2 | 7.5 | 31 | 48 | 0.05 | 1 | very high | 429 | 11534 | Immobile |
Table 3: Kd and KOC Values for the three selected Components after equilibrium time
teq = equilibrium time; time to reach the adsorption plateau
Soil Type | o-TDA-1EO-3PO | o-TDA-2EO-5PO | o-TDA-3EO-6PO |
| |||||||||
teq [h] | Kd [ml/g] | KOC [ml/g] | Log KOC | teq [h] | Kd [ml/g] | KOC [ml/g] | Log KOC | teq [h] | Kd [ml/g] | KOC [ml/g] | Log KOC | ||
LUFA 2.1 | 48 | 138 | 19263 | 4.28 | 24 | 45 | 6294 | 3.80 | 72 | 20 | 2789 | 3.45 | |
LUFA 2.2 | 48 | 2642 | 179728 | 5.25 | 72 | 2408 | 163790 | 5.21 | 48 | 1745 | 118720 | 5.07 | |
LUFA 2.3 | 72 | 590 | 143086 | 5.16 | 72 | 643 | 156075 | 5.19 | 72 | 927 | 224884 | 5.35 | |
LUFA 2.4 | 72 | 795 | 42957 | 4.63 | 72 | 524 | 28320 | 4.45 | 72 | 1502 | 81206 | 4.91 | |
Eurosoil 2 | 72 | 108 | 2898 | 3.46 | 48 | 179 | 4819 | 3.68 | 48 | 429 | 11534 | 4.06 |
Table 4: Mass Ballance;
RR = Recovery Rate, ‘-1%’ is calculated if the amount in the pore water is higher than in the soil extracts
nominal concentration, test item: 2 mg/L, n = 2
a) o-TDA-1EO-3PO
Sampling point [h] | 2 | 4 | 24 | 48 | 72 |
Soil Type | LUFA 2.1 | ||||
RR aqueous phase [%] | 49 | 53 | 30 | 28 | 26 |
RR solid phase [%] | 0 | 0 | 0 | 0 | 0 |
Mass balance [%] | 48 | 53 | 30 | 28 | 26 |
Soil Type | LUFA 2.2 | ||||
RR aqueous phase [%] | 63 | 52 | 17 | 3 | 1 |
RR solid phase [%] | -1 | -1 | 0 | 0 | 0 |
Mass balance [%] | 62 | 51 | 17 | 3 | 1 |
Soil Type | LUFA 2.3 | ||||
RR aqueous phase [%] | 84 | 59 | 46 | 15 | 8 |
RR solid phase [%] | -1 | -1 | 0 | 0 | 0 |
Mass balance [%] | 82 | 59 | 45 | 15 | 8 |
Soil Type | LUFA 2.4 | ||||
RR aqueous phase [%] | 59 | 41 | 29 | 10 | 7 |
RR solid phase [%] | -1 | 0 | 0 | 0 | 0 |
Mass balance [%] | 59 | 41 | 29 | 10 | 7 |
Soil Type | Eurosoil 2 | ||||
RR aqueous phase [%] | 93 | 70 | 44 | 30 | 32 |
RR solid phase [%] | -1 | 0 | 0 | 0 | 0 |
Mass balance [%] | 92 | 70 | 45 | 31 | 32 |
b) o-TDA-2EO-5PO
Sampling point [h] | 2 | 4 | 24 | 48 | 72 |
Soil Type | LUFA 2.1 | ||||
RR aqueous phase [%] | 84 | 77 | 54 | 51 | 55 |
RR solid phase [%] | -1 | 0 | 0 | 0 | 0 |
Mass balance [%] | 83 | 76 | 54 | 51 | 55 |
Soil Type | LUFA 2.2 | ||||
RR aqueous phase [%] | 79 | 69 | 30 | 6 | 2 |
RR solid phase [%] | -1 | 1 | 0 | 0 | 0 |
Mass balance [%] | 79 | 70 | 30 | 6 | 2 |
Soil Type | LUFA 2.3 | ||||
RR aqueous phase [%] | 89 | 90 | 55 | 20 | 7 |
RR solid phase [%] | 1 | 2 | 0 | 0 | 0 |
Mass balance [%] | 90 | 91 | 55 | 20 | 8 |
Soil Type | LUFA 2.4 | ||||
RR aqueous phase [%] | 72 | 55 | 35 | 19 | 10 |
RR solid phase [%] | 5 | 6 | 4 | 1 | 0 |
Mass balance [%] | 77 | 61 | 39 | 19 | 10 |
Soil Type | Eurosoil 2 | ||||
RR aqueous phase [%] | 69 | 63 | 31 | 23 | 22 |
RR solid phase [%] | 11 | 12 | 11 | 8 | 9 |
Mass balance [%] | 80 | 76 | 42 | 31 | 31 |
c) o-TDA-3EO-6PO
Sampling point [h] | 2 | 4 | 24 | 48 | 72 |
Soil Type | LUFA 2.1 | ||||
RR aqueous phase [%] | 90 | 76 | 81 | 63 | 72 |
RR solid phase [%] | 0 | 0 | 1 | 0 | 0 |
Mass balance [%] | 89 | 76 | 82 | 63 | 72 |
Soil Type | LUFA 2.2 | ||||
RR aqueous phase [%] | 85 | 73 | 26 | 4 | 2 |
RR solid phase [%] | 1 | 2 | 0 | 0 | 0 |
Mass balance [%] | 86 | 76 | 26 | 4 | 2 |
Soil Type | LUFA 2.3 | ||||
RR aqueous phase [%] | 87 | 86 | 40 | 13 | 5 |
RR solid phase [%] | 2 | 3 | 1 | 0 | 0 |
Mass balance [%] | 88 | 89 | 41 | 13 | 5 |
Soil Type | LUFA 2.4 | ||||
RR aqueous phase [%] | 74 | 56 | 27 | 10 | 4 |
RR solid phase [%] | 11 | 13 | 6 | 1 | 0 |
Mass balance [%] | 85 | 69 | 33 | 12 | 4 |
Soil Type | Eurosoil 2 | ||||
RR aqueous phase [%] | 32 | 32 | 13 | 11 | 10 |
RR solid phase [%] | 35 | 37 | 25 | 20 | 22 |
Mass balance [%] | 67 | 69 | 38 | 31 | 32 |
Description of key information
The three representative structures of the UVCB found to have a strong tendency to adsorp to thesoil phase with log Koc values ranging from 3.46 (o-TDA-1EO-3PO at Eurosoil 2) to 5.35 (o-TDA-3EO-6PO at LUFA 2.3) (NLP Polyols Consortium, 2021)..
Key value for chemical safety assessment
Additional information
An experimental study according to OECD guideline 106 and Council Regulation (EC) No. 440/2008, C.18 (Batch equilibrium method) with five different soil types was conducted to assess the adsorption behavior of the UVCB substance. Three components, o-TDA-1EO-3PO, o-TDA-2EO-5PO and o-TDA-3EO-6PO, of the UVCB substance oTDA-EO-PO, were selected as being representative and analysed in aqueous phases as well as in soil extracts. The determination for adsorption kinetics was performed with a nominal test item concentration of 2 mg test item/L at 20 -25 °C test temperature. A soil / solution ratio of 1:50 was used. The concentrations of the test item were measured in aqueous phase and soil extracts at defined sampling points. The sampling points were 2 h, 4 h, 24 h, 48 h and 72 h. The test item was analysed via LC-MS/MS. It was found that the three selected components had a strong tendency to adsorb on soil and the equilibrium was mainly completely achieved after 72 hours. The measured log Koc reached from 3.46 (o-TDA-1EO-3PO at Eurosoil 2) to 5.35 (o-TDA-3EO-6PO at LUFA 2.3). The Koc ranged from 2789 to 224884 ml/g (NLP Polyols Consortium, 2021).
These results are expected to provide a more realistic determination of adsorption potential than the HPLC estimation method, which may be confounded by the surface-activity of the test substance components and lack of relevant reference substances (i.e., aromatic, alcohols, ethers, amines) employed in the OECD 121 guideline.Furthermore, because the HPLC method does not account for the cation-exchange mode of adsorption, it may not correctly predict the adsorption of the test substance components which possess cationic amino-groups.
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