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EC number: 226-882-9 | CAS number: 5533-03-9
- 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
Endpoint summary
Administrative data
Description of key information
See additional information below.
Additional information
In the table below the acute aquatic toxicity data are summarised
Species | Guideline | Result in mg/l | Remarks |
Pseudokirchneriella subcapitata |
Read across from Methyl diantilis which was tested in an OECD TG 201 |
72h-EC50 growth rate: >100 mg/l NOEC: 46 mg/l The results are based on the nominal concentrations because the test material was stable during the study. |
Key study, Rel 2 |
Daphnia magna |
Read across from Methyl diantilis which was tested in an OECD TG 202 |
48h-EC50: 23 mg/l The results are based on the nominal concentrations because the test material was stable during the study. |
Key study, Rel 2 |
Vaniwhite and its aquatic toxicity using read across information from Methyl diantilis
Introduction and hypothesis for the analogue approach
The substance is a phenol with two short ether-alkyl chains attached in the ortho and para positions of the phenol ring: one chain has one, and the other has two carbons. For Vaniwhite no aquatic toxicity data are available. In accordance with Article 13 of REACH, lacking information can be generated by means of applying alternative methods such asin vitrotests, QSARs, grouping and read-across. For assessing the algae and Daphnia aquatic toxicity of Vaniwhite the analogue approach is selected because for one closely related analogue reliable data are available for both algae and Daphnia.
Hypothesis: The aquatic toxicity of Vaniwhite is similar to Methyl diantilis based on close similarity of their structures: Methyl diantilis having one more carbon than Vaniwhite.
Available experimental information:The source chemical Methyl diantilis has data on algae and Daphnia. In the study with algae, the 72 h-ErC50 was greater than 100 mg/l and the NOEC for growth rate was 46 mg/l (Givaudan, 2002).In the study with Daphnia, the48 h-EC50 was 23 mg/l(Givaudan, 2002). The tests have been carried out according to OECD guidelines (OECD TG 201 and 202) and GLP and receive Kl. 1.
Target chemical and source chemical(s)
Chemical structures of the target chemical and the source chemical are shown in the data matrix. Also physico-chemical properties thought to be relevant for aquatic toxicity are listed in there.
Purity / Impurities
The purity and impurities of the target chemical do not indicate other aquatic toxic potential. The substance has a purity of > =98% and therefore the impurities are all below < 10%.
Analogue approach justification
According to Annex XI 1.5 read across can be used to replace testing when the similarity can be based on a common backbone and a common functional group. When using read across the result derived should be applicable for C&L and/or risk assessment and it should be presented with adequate and reliable documentation.
ECHA guidance (2017, RAAF) was considered.
Analogue selection:Methyl diantilis was selected because of the close structural similarity and adequate data were available.
Structural similarities and differences:The target and the source chemicals both have a phenol backbone and next to the alcohol group of the phenol, they both have two short chains, with an ether group, attached in the ortho and para positions of the phenol. The difference is that theMethyl diantilishas one more carbon than Vaniwhite at the end of the chain, which is attached at the ortho position. The Tanimoto similarity of the substances is67% (using 60% similarity with atom pairs and atom centered fragments).
Bioavailability:The similarity in bioavailability of both substances for algae and Daphnia can be assessed using the phys-chem properties of the source Methyl diantilis and target Vaniwhite.They are both liquids. The molecular weight of the target substance (Vaniwhite) is168.19, whereas of the source (Methyl diantilis) it is182.22.Methyl diantilis has aslightly higher log Kow because of its one additional methyl group. All the other phys-chem properties are very similar between the two substances indicating similar bioavailability.
Mode of Action and the prediction of the aquatic information:The target and source (Vaniwhite and Methyl diantilis) are expected to have the same phenol type mode of action as presented by ECOSAR.
Conversion using log Kow: A conversion of the aquatic toxicity values is not performed. In view of the slightly higher log Kow of Methyl diantilis but also the slightly higher molecular weight, the aquatic toxicity values are considered conservative (Acute Daphnia result for Vaniwhite after conversion would be: 23 mg/l / 182 MW *1.61/1.12 = 30.3).
Uncertainty of the prediction:There is limited uncertainty based on the reasoning above and in view of the conservative approach taken.
Data matrix
The relevant information on physico-chemical properties and toxicological characteristics are presented in the data matrix below.
Conclusions per endpoint for hazard and C&L
When using read across the result derived should be applicable for C&L and/or risk assessment and be presented with adequate and reliable documentation. Methyl diantilis has acute algae and Daphnia values of > 100 and 23 mg/l, respectively. The NOEC for algae is 46 mg/l. In view of the close similarity between the analogues, the same values for Vaniwhite are derived. A conversion has not been done because the information of Methyl diantilis is considered conservative with a slightly higher log Kow.
Final conclusion on hazard and C&L
For Vaniwhite, for algae the value of72 h-ErC50 and NOEC of > 100 and 46 mg/lis derived, respectively; for Daphnia the value of48 h-EC50 = 23 mg/l is derived. This means that solely based on acute and long-term aquatic toxicity information the substance does not need to be classified. In view of the ready biodegradability, the substance does not need to be classified for the environment.
Data matrix for read across for Vaniwhite (target) and Methyl diantilis (source) for aquatic toxicity
Common names |
Target- Vaniwhite |
Source- Methyl diantilis |
Chemical structures |
||
Cas no of the generic |
5533-03-9 |
5595-79-9 |
EC number |
226-882-9 |
611-338-8 |
ECHA registration |
Registered in 2018 |
No data |
Physico-chemical data |
|
|
Molecular weight |
168.19 |
182.22 |
Physical state |
Liquid |
Liquid |
Melting point °C |
65.55 (C) <-20°C(IFF, 2016) |
75.61 (C) |
Boiling point °C |
266.16 (C) 260.0(IFF, 2016) |
282.35 (C) |
Vapour pressure Pa (measured) |
0.25 (C) 0.23(IFF, 2016) |
0.0794 (C) |
Water solubility mg/l (measured) |
6939 (C) 2149.6(IFF, 2016) |
2262 (C) |
Log Kow (measured) |
0.7(IFF, 2016) |
No data |
Log Kow (calculated - ECOSAR) |
1.12 (C) |
1.61 |
Aquatic toxicity |
|
|
Daphnia mg/l |
Read across |
48 h-EC50 = 23 mg/l (OECD TG 202) |
Algae mg/l |
Read across |
72 h-ErC50 > 100 mg/l; NOEC = 46 mg/l (OECD TG 201) |
C=calculated (EpiSuite)
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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