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EC number: 280-631-8 | CAS number: 83732-80-3
- 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:
Acute oral toxicity dose (LD50) of Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3) was predicted based on OECD QSAR toolbox 4064 mg/kg bw and different studies available on structurally similar read across substances Disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (CAS No. 3567-66-6) >2000 mg/kg bw and Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (CAS no: 3734-67-6) >2000 mg/kg bw. All these studies concluded that the LD50 value is >2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Disodium 8-hydroxynaphthalene-1,6-disulfonate cannot be classified for acute oral toxicity.
Acute Inhalation toxicity:
Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3) has very low vapour pressure (1.22E-16 Pa at 25°C), so the potential for the generation of inhalable vapours is very low. Also the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be highly unlikely and therefore this end point was considered for waiver.
Acute Dermal toxicity:
Acute Dermal toxicity dose (LD50) for Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3) was predicted based on OECD QSAR toolbox 4668 mg/kg bwand differentstudies available for the structurally similar read across substances Disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (CAS no: 3567-66-6) >2000 mg/kg bw and Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (CAS no: 3734-67-6) >2000 mg/kg bw. All these studies concluded that the LD50 value is>2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Disodium 8-hydroxynaphthalene-1,6-disulfonate cannot be classified for acute dermal toxicity.
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 3.4 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name: Disodium 8-hydroxynaphthalene-1,6-disulphonate
SMILES:Oc1cc(S(=O)(=O)O{-}.[Na]{+})cc2cccc(S(=O)(=O)O{-}.[Na]{+})c12
InChI:1S/C10H8O7S2.2Na/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
Mol. formula: C10H6Na2O7S2
Molecular Weight: 348.2624 g/mole - Species:
- rat
- Strain:
- Wistar
- Sex:
- female
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- not specified
- Doses:
- 4064 mg/kg
- No. of animals per sex per dose:
- 10
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- female
- Dose descriptor:
- LD50
- Effect level:
- 4 064 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- other: Not classified
- Conclusions:
- LD50 was estimated to be 4064 mg/kg bw, when 10 female Wistar rats were treated with Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3) via oral gavage route.
- 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 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3). The LD50 was estimated to be 4064 mg/kg bw, when 10 female Wistar rats were treated with Disodium 8-hydroxynaphthalene-1,6-disulfonate via oral gavage route.
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 (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and "o" )
and "p" )
and "q" )
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and (
not "aa")
)
)
and ("ab"
and (
not "ac")
)
)
and ("ad"
and "ae" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Naphthalene sulfonic acids,
condensates by OECD HPV Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Strong binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael-type
addition to quinoid structures AND AN2 >> Michael-type addition to
quinoid structures >> Substituted Phenols by Protein binding by OASIS
v1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Phenols AND Salt
by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "f"
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 >>
Benzylamines-Acylation 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 >> Alkyl phenols 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 >> Hydroquinones OR Michael addition >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated ketones OR Schiff base formers OR Schiff base formers >>
Chemicals Activated by P450 to Glyoxal OR Schiff base formers >>
Chemicals Activated by P450 to Glyoxal >> Ethanolamines (including
morpholine) OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium
Ion Formation >> Allyl benzenes OR SN1 >> Iminium Ion Formation OR SN1
>> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >>
Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic
azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >>
Nitrenium Ion formation >> Aromatic phenylureas OR SN1 >> Nitrenium Ion
formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >>
Secondary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary
aromatic amine OR SN2 OR SN2 >> Direct Acting Epoxides and related OR
SN2 >> Direct Acting Epoxides and related >> Epoxides OR SN2 >> SN2 at
an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic
halides by DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates OR Michael addition OR Michael
addition >> Quinones and Quinone-type Chemicals OR Michael addition >>
Quinones and Quinone-type Chemicals >> Quinone-diimine OR SN2 OR SN2 >>
SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon
atom >> Allyl acetates and related chemicals OR SN2 >> SN2 reaction at
sp3 carbon atom >> Phosphonates OR SNAr OR SNAr >> Nucleophilic aromatic
substitution OR SNAr >> Nucleophilic aromatic substitution >> Activated
halo-benzenes OR SNAr >> Nucleophilic aromatic substitution >>
Halo-pyrimidines OR SNAr >> Nucleophilic aromatic substitution >>
Halo-triazines by Protein binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Arylethanamine-like derivatives
(11a) OR Dihalogen-, dinitro-phenol and their ester derivatives (8e) OR
Inorganic chemical OR Known precedent reproductive and developmental
toxic potential OR Non-steroid nucleus derived estrogen receptor (ER)
and androgen receptor (AR) OR Non-steroid nucleus derived estrogen
receptor (ER) and androgen receptor (AR) >> 4-alkylphenol-like
derivatives (2b-3) OR Non-steroid nucleus derived estrogen receptor (ER)
and androgen receptor (AR) >> Other non-steroidal estrogen receptor (ER)
binding compounds (2b-2) OR Not covered by current version of the
decision tree OR Piperazine-, dioxane-, morpholine-,
tetrahydrothiopyran-like derivatives and cyclohexanamine (17c) OR
Polyhalogenated benzene derivatives (8c) OR Steroid derivatives OR
Steroid nucleus derived ER and AR binders OR Steroid nucleus derived ER
and AR binders >> Androgens, anti-androgens (2a-4) OR Toluene and small
alkyl toluene derivatives (8a) by DART scheme v.1.0
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for skin sensitization by OASIS v1.4
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Michael Addition OR Michael
Addition >> Michael addition on conjugated systems with electron
withdrawing group OR Michael Addition >> Michael addition on conjugated
systems with electron withdrawing group >> Conjugated systems with
electron withdrawing groups OR Nucleophilic addition OR Nucleophilic
addition >> Addition to carbon-hetero double bonds OR Nucleophilic
addition >> Addition to carbon-hetero double bonds >> Ketones OR Schiff
base formation OR Schiff base formation >> Schiff base formation with
carbonyl compounds OR Schiff base formation >> Schiff base formation
with carbonyl compounds >> Aromatic carbonyl compounds by Protein
binding alerts for skin sensitization by OASIS v1.4
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkaline Earth OR Halogens by
Groups of elements
Domain
logical expression index: "o"
Similarity
boundary:Target:
Oc1cc(S(=O)(=O)O{-}.[Na]{+})cc2cccc(S(=O)(=O)O{-}.[Na]{+})c12
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Similarity
boundary:Target:
Oc1cc(S(=O)(=O)O{-}.[Na]{+})cc2cccc(S(=O)(=O)O{-}.[Na]{+})c12
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Similarity
boundary:Target:
Oc1cc(S(=O)(=O)O{-}.[Na]{+})cc2cccc(S(=O)(=O)O{-}.[Na]{+})c12
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Benzene/ Naphthalene sulfonic
acids (Less susceptible) Rank C by Repeated dose (HESS)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Chlorphentermine
(Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Benzene/ Naphthalene sulfonic
acids (Less susceptible) Rank C by Repeated dose (HESS)
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Oxyphenistain (Hepatotoxicity)
Alert OR Phenols (Mucous membrane irritation) Rank C OR
Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Organic sulphonic salts by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND Group All log Kow < -3.1 AND Group All
Melting Point > 200 C by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Group All Aqueous Solubility <
0.000005 g/L by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Aromatic alcohol [-OH] AND
Aromatic-H AND Sulfonic acid / salt -> aromatic attach by Biodegradation
fragments (BioWIN MITI)
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as -CH2- [cyclic] by
Biodegradation fragments (BioWIN MITI)
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as ECHA PR AND EINECS AND METI
Japan AND REACH ECB by Inventory Affiliation
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as Canada DSL by Inventory
Affiliation
Domain
logical expression index: "ad"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -4.14
Domain
logical expression index: "ae"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.29
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 4 064 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.4.
Acute toxicity: via inhalation route
Link to relevant study records
- Endpoint:
- acute toxicity: inhalation
- Data waiving:
- other justification
- Justification for data waiving:
- other:
Reference
Endpoint conclusion
- Quality of whole database:
- Waiver
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- 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 3.4 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name: Disodium 8-hydroxynaphthalene-1,6-disulphonate
SMILES:Oc1cc(S(=O)(=O)O{-}.[Na]{+})cc2cccc(S(=O)(=O)O{-}.[Na]{+})c12
InChI:1S/C10H8O7S2.2Na/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
Mol. formula: C10H6Na2O7S2
Molecular Weight: 348.2624 g/mole - Species:
- rabbit
- Strain:
- New Zealand White
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Type of coverage:
- occlusive
- Vehicle:
- unchanged (no vehicle)
- Details on dermal exposure:
- not specified
- Duration of exposure:
- 24 hours
- Doses:
- 4668 mg/kg
- No. of animals per sex per dose:
- Total = 6 (3 animals/sex/group)
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 4 668 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- other: Not classified
- Conclusions:
- LD50 was estimated to be 4668 mg/kg bw, when 6 (3 animals/sex/group) New Zealand White male and female rabbit was treated with Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3) for 24 hours by dermal application occlusively.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3). The LD50 was estimated to be 4668 mg/kg bw, when 6 (3 animals/sex/group) New Zealand White male and female rabbit was treated with Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3) for 24 hours by dermal application occlusively.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 6 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 (
not "j")
)
)
and "k" )
and "l" )
and ("m"
and (
not "n")
)
)
and "o" )
and ("p"
and "q" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Naphthalene sulfonic acids,
condensates by OECD HPV Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Strong binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael-type
addition to quinoid structures AND AN2 >> Michael-type addition to
quinoid structures >> Substituted Phenols by Protein binding by OASIS
v1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Phenols AND Salt
by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
and Aminoalkylamine Side Chain OR Radical OR Radical >> Generation of
ROS by glutathione depletion (indirect) OR Radical >> Generation of ROS
by glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom
OR SN2 OR SN2 >> Alkylation, direct acting epoxides and related OR SN2
>> Alkylation, direct acting epoxides and related >> Epoxides and
Aziridines OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon
atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom
>> Haloalkanes Containing Heteroatom OR SN2 >> Nucleophilic substitution
at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom >> Haloalkanes Containing Heteroatom by DNA binding by OASIS v.1.4
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 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 >> Alkyl phenols 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 >> Hydroquinones 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 >>
Aromatic azo by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael-type
addition to quinoid structures AND AN2 >> Michael-type addition to
quinoid structures >> Substituted Phenols by Protein binding by OASIS
v1.4
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Acylation involving an activated (glucuronidated) ester group OR
Acylation >> Acylation involving an activated (glucuronidated) ester
group >> Arenecarboxylic Acid Esters OR No alert found OR Schiff base
formation OR Schiff base formation >> Schiff base formation with
carbonyl compounds OR Schiff base formation >> Schiff base formation
with carbonyl compounds >> Aromatic carbonyl compounds by Protein
binding by OASIS v1.4
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (extension) ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Aryl AND Fused carbocyclic
aromatic AND Naphtalene AND Phenol AND Sulfonic acid by Organic
Functional groups
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkyl arenes by Organic
Functional groups
Domain
logical expression index: "o"
Similarity
boundary:Target:
Oc1cc(S(=O)(=O)O{-}.[Na]{+})cc2cccc(S(=O)(=O)O{-}.[Na]{+})c12
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 160
Da
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 394
Da
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 4 668 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.4.
Additional information
Acute oral toxicity:
In different studies, Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3) has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in-vivo experiments in rodents, i.e. most commonly in rats for Disodium 8-hydroxynaphthalene-1,6-disulfonate along with the study available on structurally similar read across substances Disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (CAS No. 3567-66-6) and Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (CAS no: 3734-67-6). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
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 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3). The LD50 was estimated to be 4064 mg/kg bw, when 10 female Wistar rats were treated with Disodium 8-hydroxynaphthalene-1,6-disulfonate via oral gavage route.
The above study is supported by Sustainability Support Services (Europe) AB (study no.18819, 2016) was designed and conducted for the structurally similar read across substance Disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (CAS No. 3567-66-6) in Sprague Dawley rats. Initially, three female animals were treated at the dose level of 300 mg/kg body weight of the test item (Step - I). Administration of the test item at 300 mg/kg did not result in any signs of toxicity and mortality at 24 hours after the dosing. As no mortality was observed at 24 hours after the dosing, three female animals were added to the study and treated with the same dose of 300 mg/kg of the test item (Step - II). Administration of the test item at 300 mg/kg did not result in any signs of toxicity and mortality after the dosing. No mortality was observed at 300 mg/kg dose group, hence additional three female animals were treated with the higher dose of 2000 mg/kg of the test item (Step - I). Administration of the test item at 2000 mg/kg resulted in diarrhoea (reddish colour stools) in all animals with onset at 2 hours and no mortality after the dosing. As no mortality were observed at 24 hours after the dosing, hence additional three female animals were treated with the higher dose of 2000 mg/kg of the test item (Step - II). Administration of the test item at 2000 mg/kg resulted in diarrhoea (reddish colour stools) in all animals with onset at 2 hours and no mortality after the dosing. All animals from 300 mg/kg and 2000 mg/kg dose groups survived through the study period of 14 days. Staining of the stool is attributed to the reddish colour of the test item. Gross pathological examination did not reveal any abnormalities in animals from 300 mg/kg and 2000 mg/kg dose groups. The acute oral LD50 of Disodium 5-amino-4-hydroxy-3-(phenylazo) naphthalene-2, 7-disulphonate (CAS No. 3567-66-6) was >2000 mg/kg body weight. Thus, it was concluded that the acute toxicity study of Disodium 5-amino-4-hydroxy-3-(phenylazo) naphthalene-2, 7-disulphonate, when administered via oral route in Sprague Dawley rats falls into the “Category Unclassified” criteria of CLP.
This study is further supported by Sustainability Support Services (Europe) AB (study no.18825, 2014) was designed and conducted for the structurally similar read across substance Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (CAS no: 3734-67-6) in Sprague Dawley rats. Initially, three female animals were treated at the dose level of 300 mg/kg body weight of the test item (Step - I). Administration of the test item at 300 mg/kg did not result in any signs of toxicity and mortality at 24 hours after the dosing. As no mortality was observed at 24 hours after the dosing, three female animals were added to the study and treated with the same dose of 300 mg/kg of the test item (Step - II). Administration of the test item at 300 mg/kg did not result in any signs of toxicity and mortality after the dosing. No mortality was observed at 300 mg/kg dose group, hence additional three female animals were treated with the higher dose of 2000 mg/kg of the test item (Step - I). Administration of the test item at 2000 mg/kg did not result in any signs of toxicity and mortality after the dosing. As no mortality were observed at 24 hours after the dosing, hence additional three female animals were treated with the higher dose of 2000 mg/kg of the test item (Step - II). Administration of the test item at 2000 mg/kg did not result in any signs of toxicity and mortality after the dosing. Gross pathological examination did not reveal any abnormalities in animals from 300 mg/kg and 2000 mg/kg dose groups. It was concluded that the acute oral median lethal dose (LD50) of Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate supplied by Sustainability Support Services (Europe) AB, Sweden, when administered to Sprague Dawley rats was found to be >2000 mg/kg body weight and falls into the “Category Unclassified” criteria of CLP.
Thus, based on the above studies on Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3) and it’s read across substances, it can be concluded that LD50 value is >2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Disodium 8-hydroxynaphthalene-1,6-disulfonate cannot be classified for acute oral toxicity.
Acute Inhalation toxicity:
Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3) has very low vapour pressure (1.22E-16 Pa at 25°C), so the potential for the generation of inhalable vapours is very low. Also the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be highly unlikely and therefore this end point was considered for waiver.
Acute Dermal toxicity:
In different studies, Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3) has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments in rodents, i.e. most commonly in rabbits and rats for Disodium 8-hydroxynaphthalene-1,6-disulfonate along with the study available on the structurally similar read across substances Disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (CAS no: 3567-66-6) and Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (CAS no: 3734-67-6). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3). The LD50 was estimated to be 4668 mg/kg bw, when 6 (3 animals/sex/group) New Zealand White male and female rabbit was treated with Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3) for 24 hours by dermal application occlusively.
This study is supported by Sustainability Support Services (Europe) AB (study no.18820, 2016) was designed and conducted for the structurally similar read across substance Disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (CAS no: 3567-66-6) in Sprague Dawley rats. The test item was applied to shorn skin of 5 male and 5 female animals at 2000 mg/kg body weight. Administration of the test item at 2000 mg/kg did not result in any skin reaction at the site of application during the study period of 14 days. Administration of the test item did not result in any signs of toxicity and mortality during the study period of 14 days. Animals exhibited normal body weight gain through the study period of 14 days. Gross pathological examination did not reveal any abnormalities attributable to the treatment. It was concluded that the acute dermal median lethal dose (LD50) of Disodium 5-amino-4-hydroxy-3-(phenylazo) naphthalene-2, 7-disul phonate, when administered to male and female Sprague Dawley rats was found to be >2000 mg/kg body weight. Thus, according to CLP criteria for acute toxicity rating for the chemicals, it infers that Disodium 5-amino-4-hydroxy-3-(phenylazo) naphthalene-2, 7-disulphonate does not classify as an acute dermal toxicant. CLP Classification: “Unclassified”.
The above study is further supported by Sustainability Support Services (Europe) AB (study no.18826, 2016) was designed and conducted for the structurally similar read across substance Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (CAS no: 3734-67-6) in Sprague Dawley rats. The test item was applied to shorn skin of 5 male and 5 female animals at 2000 mg/kg body weight. Administration of the test item at 2000 mg/kg did not result in any skin reaction at the site of application during the study period of 14 days. Administration of the test item did not result in any signs of toxicity and mortality during the study period of 14 days. Animals exhibited normal body weight gain through the study period of 14 days. Gross pathological examination did not reveal any abnormalities attributable to the treatment. It was concluded that the acute dermal median lethal dose (LD50) of Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate supplied by Sustainability Support Services (Europe) AB, Sweden, when administered to male and female Sprague Dawley rats was found to be >2000 mg/kg body weight.
Thus, based on the above studies on Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3) and it’s read across substances, it can be concluded that LD50 value is >2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Disodium 8-hydroxynaphthalene-1,6-disulfonate cannot be classified for acute dermal toxicity.
Justification for classification or non-classification
Based on the above studies and prediction on Disodium 8-hydroxynaphthalene-1,6-disulfonate (CAS no: 83732-80-3) and it’s read across substances, it can be concluded that LD50 value is >2000 mg/kg bw for acute oral and dermal toxicity. Thus, comparing this value with the criteria of CLP regulation, Disodium 8-hydroxynaphthalene-1,6-disulfonate cannot be classified for acute oral and dermal toxicity. For Acute Inhalation toxicity wavier was added so, not possible to classify.
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