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EC number: 204-933-6 | CAS number: 129-16-8
- 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
Acute oral toxicity:
LD50 was estimated to be 360 mg/kg bw when mice were orally exposed with disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl]mercurol.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- standard acute method
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material: disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl]mercurol
- Common name : Merbromin
- Molecular formula: C20H8Br2HgNa2O6
- Molecular weight: 750.6552 g/mol
- Smiles notation: c1ccc2c(c1)C(=O)OC23c4cc(c(cc4Oc5c3cc(c(c5[Hg]O)[O-])Br)[O-])Br.[Na+].[Na+]
- InChl: 1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20;;;;/h1-7,23-24H;;;;1H2/q;3*+1;/p-3
- Substance type: Organic
- Physical state: Solid - Species:
- mouse
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- water
- Details on oral exposure:
- not specified
- Doses:
- 360 mg/kg bw
- No. of animals per sex per dose:
- 45
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 360 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- not specified
- Clinical signs:
- not specified
- Body weight:
- not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 4 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 360 mg/kg bw when mice were orally exposed with disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl]mercurol.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl]mercurol. The LD50 was estimated to be 360 mg/kg bw when mice were orally exposed with disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl]mercurol.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and "i" )
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and "t" )
and "u" )
and ("v"
and "w" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkenyl halide OR Aryl OR Aryl
halide OR Carboxylic acid OR Chromene OR Cyclo conjugated system OR
Cycloketone OR Fused carbocyclic aromatic OR Oxoxanthene OR Phenol OR
Unsaturated heterocyclic fragment OR Xanthene by Organic Functional
groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkenyl halide OR Aryl OR Aryl
halide OR Carboxylic acid OR Overlapping groups OR Oxoxanthene OR Phenol
by Organic Functional groups (nested) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aromatic Carbon [C] OR Bromine,
aromatic attach [-Br] OR Bromine, olefinic attach [-Br] OR Carbonyl,
olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR
Ketone in a ring, olefinic aromatic attach OR Mercury [-Hg-] OR
Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or
=C<] OR Oxygen, one aromatic attach [-O-] OR Oxygen, two olefinic attach
[-O-] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Anion OR Aromatic compound OR
Aryl bromide OR Aryl halide OR Carbonic acid derivative OR Carboxylic
acid derivative OR Carboxylic acid salt OR Cation OR Halogen derivative
OR Heterocyclic compound OR Organometallic compound by Organic
functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Nucleophilic
addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >>
Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >>
alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2
>> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR
Non-covalent interaction OR Non-covalent interaction >> DNA
intercalation OR Non-covalent interaction >> DNA intercalation >> DNA
Intercalators with Carboxamide Side Chain OR Radical OR Radical >>
Radical mechanism by ROS formation (indirect) or direct radical attack
on DNA OR Radical >> Radical mechanism by ROS formation (indirect) or
direct radical attack on DNA >> Organic Peroxy Compounds OR SN1 OR SN1
>> Alkylation after metabolically formed carbenium ion species OR SN1 >>
Alkylation after metabolically formed carbenium ion species >>
Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 OR SN2 >> Alkylation,
direct acting epoxides and related OR SN2 >> Alkylation, direct acting
epoxides and related >> Epoxides and Aziridines OR SN2 >> Alkylation,
direct acting epoxides and related after P450-mediated metabolic
activation OR SN2 >> Alkylation, direct acting epoxides and related
after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon Derivatives by DNA binding by OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >> Formamides
OR Michael addition OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic
hydrocarbons-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated esters OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >>
Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium
Ion formation OR SN1 >> Nitrenium Ion formation >> Primary (unsaturated)
heterocyclic amine by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Halogens AND
Non-Metals AND Transition Metals by Groups of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alkaline Earth OR Metalloids OR
Metals OR Rare Earth by Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr AND Group 12 - Trans.Metals Zn,Cd,Hg AND Group 14 -
Carbon C AND Group 16 - Oxygen O AND Group 17 - Halogens Br AND Group 17
- Halogens F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N by
Chemical elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr AND Group 12 - Trans.Metals Zn,Cd,Hg AND Group 14 -
Carbon C AND Group 16 - Oxygen O AND Group 17 - Halogens Br AND Group 17
- Halogens F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Group 17 - Halogens Cl OR Group
17 - Halogens F by Chemical elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Aliphatic bromide [-Br] AND
Aromatic bromide [-Br] AND Aromatic ether [-O-aromatic carbon] AND
Aromatic-H AND Benzene AND -C=CH [alkenyl hydrogen] AND Ketone
[-C-C(=O)-C-] AND Number of fused 6-carbon aromatic rings AND Number
of fused acyclic rings by Bioaccumulation - metabolism alerts
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Unsubstituted aromatic (3 or
less rings) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Aliphatic bromide [-Br] AND
Aromatic bromide [-Br] AND Aromatic ether [-O-aromatic carbon] AND
Aromatic-H AND Benzene AND -C=CH [alkenyl hydrogen] AND Ketone
[-C-C(=O)-C-] AND Number of fused 6-carbon aromatic rings AND Number
of fused acyclic rings by Bioaccumulation - metabolism alerts
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Carbon with 4 single bonds & no
hydrogens by Bioaccumulation - metabolism alerts
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Anion AND Aromatic compound AND
Aryl bromide AND Aryl halide AND Carbonic acid derivative AND Carboxylic
acid derivative AND Carboxylic acid salt AND Cation AND Halogen
derivative AND Heterocyclic compound AND Organometallic compound by
Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Aromatic Carbon [C] AND Bromine,
aromatic attach [-Br] AND Bromine, olefinic attach [-Br] AND Carbonyl,
olefinic attach [-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-]
AND Ketone in a ring, olefinic aromatic attach AND Mercury [-Hg-] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or
=C<] AND Oxygen, one aromatic attach [-O-] AND Oxygen, two olefinic
attach [-O-] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -7.19
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -0.573
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 360 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from OECD QSAR toolbox
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity:
In different studies, disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl]mercurol has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl]mercurol along with the study available on structurally similar read across substance Peracetic acid (CAs no 79-21-0) and Cobaltous acetate (CAS no 71-48-7. The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl]mercurol. The LD50 was estimated to be 360 mg/kg bw when mice were orally exposed with disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl]mercurol.
In another experimental study summarized by U.S. National Library of Medicine (ChemIDplusA TOXNET DATABASE Lite Browse Advanced, 2017) on structurally similar read across substance Peracetic acid (CAs no 79-21-0), rat were treated with Peracetic acid in the concentration of 1832.6 mg/kg bw orally. 50 % mortality was observed at 1832.6 mg/kg. Therefore, LD50 was considered to be 1832.6 mg/kg bw when rat were treated with Peracetic acid orally
Further supported by experimental study summarized by U.S. National Library of Medicine (ChemIDplusA TOXNET DATABASE Lite Browse Advanced, 2017) on structurally similar read across substance Cobaltous acetate (CAS no 71-48-7), rat were treated with Cobaltous acetate in the concentration of 503 mg/kg bw orally. 50 % mortality was observed at 502 mg/kg. Lungs, Thorax or Respiration Dyspnea and Somnolence (General Depressed Activity) were observed in treated rat. Therefore, LD50 was considered to be 503 mg/kg bw when rat were treated with Cobaltous acetate orally.
Thus, based on the above studies and predictions on disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl]mercurol and its read across substances, it can be concluded that LD50 value is less than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl]mercurol can be classified as category IV of acute oral toxicity.
Justification for classification or non-classification
The substance will be classified as per the harmonized classification (Acute tox 2 - oral, Acute tox 1 - skin and Acute tox 2 - Inhalation) for the group entry 080-004-00-7.
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