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EC number: 229-445-0 | CAS number: 6535-70-2
- 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
The LD50 was estimated to be 3199 mg/kg bw for rats.
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 3.4
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material: 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid
- Molecular formula: C10H9NO7S2
- Molecular weight: 319.3131 g/mol
- Smiles notation: c1cc(c(c2c1c(cc(c2)S(=O)(=O)O)O)S(=O)(=O)O)N
- InChl: 1S/C10H9NO7S2/c11-8-2-1-6-7(10(8)20(16,17)18)3-5(4-9(6)12)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
- Physical state: Solid
- Substance type: Organic - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- female
- 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:
- 3199 mg/kg bw
- No. of animals per sex per dose:
- 6
- Control animals:
- no
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- female
- Dose descriptor:
- LD50
- Effect level:
- 3 199 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- The LD50 was estimated to be 3199 mg/kg bw for rats.
- 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 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid. The LD50 was estimated to be 3199 mg/kg bw for rats.
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" or "e" or "f" )
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and "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 Naphthalene sulfonic acids,
condensates by OECD HPV Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction AND
Non-covalent interaction >> DNA intercalation AND Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
AND Radical AND Radical >> Radical mechanism via ROS formation
(indirect) AND Radical >> Radical mechanism via ROS formation (indirect)
>> Fused-Ring Primary Aromatic Amines AND SN1 AND SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation AND SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation >> Fused-Ring Primary
Aromatic Amines by DNA binding by OASIS v.1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group AND
Strong binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "e"
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 Anilines by Protein binding by OASIS
v1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Anilines
(Unhindered) AND Phenol Amines AND Phenols by Aquatic toxicity
classification by ECOSAR
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 >> Direct
Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl
Halide >> Alkyl carbamyl halides 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 >> 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 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 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 Anilines 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) carboxamide group OR
Acylation >> Acylation involving an activated (glucuronidated)
carboxamide group >> Carboxylic Acid Amides OR Acylation >> Acylation
involving an activated (glucuronidated) sulfonamide group OR Acylation
>> Acylation involving an activated (glucuronidated) sulfonamide group
>> Arenesulfonamides OR Acylation >> Direct acylation involving a
leaving group OR Acylation >> Direct acylation involving a leaving group
>> Carboxylic Acid Amides OR Acylation >> Ester aminolysis OR Acylation
>> Ester aminolysis >> Amides OR AN2 >> Michael-type addition to quinoid
structures >> Carboxylic Acid Amides OR AN2 >> Michael-type addition to
quinoid structures >> N-Substituted Aromatic Amines OR AN2 >>
Nucleophilic addition at polarized N-functional double bond OR AN2 >>
Nucleophilic addition at polarized N-functional double bond >>
Arenesulfonamides 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 OR SNAr OR SNAr >> Nucleophilic aromatic
substitution on activated aryl and heteroaryl compounds OR SNAr >>
Nucleophilic aromatic substitution on activated aryl and heteroaryl
compounds >> Activated aryl and heteroaryl compounds by Protein binding
by OASIS v1.4
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as SNAr OR SNAr >> Nucleophilic
aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >>
Activated halo-benzenes by Protein binding by OECD
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No alert found by in vitro
mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aromatic diazo OR Primary
aromatic amine,hydroxyl amine and its derived esters by in vitro
mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as No alert found by in vivo
mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as H-acceptor-path3-H-acceptor by
in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Amine AND Aromatic compound AND
Hydroxy compound AND Phenol AND Primary amine AND Primary aromatic amine
AND Sulfonic acid AND Sulfonic acid derivative by Organic functional
groups, Norbert Haider (checkmol)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Thioether by Organic functional
groups, Norbert Haider (checkmol)
Domain
logical expression index: "t"
Similarity
boundary:Target:
Nc1ccc2c(O)cc(S(O)(=O)=O)cc2c1S(O)(=O)=O
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "u"
Similarity
boundary:Target:
Nc1ccc2c(O)cc(S(O)(=O)=O)cc2c1S(O)(=O)=O
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -3.55
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -1.42
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 3 199 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, isopropyl 4-hydroxybenzoate 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 mice and rats for isopropyl 4-hydroxybenzoate along with the study available on structurally similar read across substance Butylparaben (CAS no 94-26-8). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In another prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid. The LD50 was estimated to be 3199 mg/kg bw for rats.
In another experimental study given by U.S. National Library of Medicine (ChemIDplusA TOXNET Database, 2017) on structurally similar read across substance 2-aminonaphthalene-1,5-disulfonic acid (CAS no 117-62-4), rat were treated with 2-aminonaphthalene-1,5-disulfonic acid orally. 50% mortality was observedin treated rat at 5430 mg/kg bw. Therefore, LD50 was considered to be 5430 mg/kg bw when rat were treated with2-aminonaphthalene-1,5-disulfonic acid orally.
Further experimental study given by Lewis et al (SAX's Dangerous properties of industrial material, 12th edition, 2012) on structurally similar read across substance 7-aminonaphthalene-1,3,6-trisulphonic acid (CAs no 118-03-6), rat were treated with 7-aminonaphthalene-1,3,6-trisulphonic acid was administered orally to rodent rat, at dose concentration of 13000mg/kg, 50% mortality was observed in treated rats. Therefore, LD50 was considered to be 13000 mg/kg bw when rat were treated with 7-aminonaphthalene-1,3,6-trisulphonic acid orally.
This is supported by experimental study given by RTECS database (Registry of Toxic Effects of Chemical Substances, 1986 Pg. 1329, 1986.) on structurally similar read across substance 6-aminonaphthalene-1,3-disulphonic acid (CAS No. 118-33-2). rat were treated with 6-aminonaphthalene-1,3-disulphonic acid in the concentration of 2000 mg/kg bw orally. 50% mortality was observed at 2000 mg/kg bw in treated rats. Therefore, the acute oral median lethal dose (LD50) of 6-aminonaphthalene -1,3-disulphonic acid in rat was observed to be 2000 mg/kg bw.
Thus, based on the above studies and predictions on 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid can be “Not classified” as acute oral toxicity.
Justification for classification or non-classification
Based on the above studies and predictions on 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid can be “Not classified” as acute oral toxicity.
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