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EC number: 208-621-0 | CAS number: 535-87-5
- 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
LD50 value was estimated to be 2844 mg/kg bw for rats for 24 duration.
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 from OECD QSAR toolbox v3.4 and the 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: No data
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 3,5-Diaminobenzoic acid
- Molecular formula (if other than submission substance): C7H8N2O2
- Molecular weight (if other than submission substance): 152.1522 g/mole
- Substance type: Organic
- Physical state: solid - Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- No data
- Route of administration:
- other: Oral
- Vehicle:
- not specified
- Details on oral exposure:
- No data
- Doses:
- 2844 mg/kg bw
- No. of animals per sex per dose:
- No data
- Control animals:
- not specified
- Details on study design:
- No data
- Statistics:
- No data
- Preliminary study:
- No data
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 2 844 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- No data
- Clinical signs:
- other: No data
- Gross pathology:
- No data
- Other findings:
- No data
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 2844mg/kg bw for rats for24 duration.
- 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 3,5-diaminobenzoic acid. The LD50 was estimated to be 2844mg/kg bw for rats for24 duration.
.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((("a"
or "b" or "c" or "d" or "e" )
and "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 (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and "u" )
and ("v"
and "w" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aminoaniline, meta AND Aniline
AND Aryl AND Carboxylic acid by Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aminoaniline, meta AND
Carboxylic acid AND Overlapping groups by Organic Functional groups
(nested)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH]
AND Alcohol, olefinic attach [-OH] AND Aliphatic Nitrogen, one aromatic
attach [-N] AND Aromatic Carbon [C] AND Carbonyl, olefinic attach
[-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-] AND Miscellaneous
sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic
functional groups (US EPA)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Amine AND Aromatic compound AND
Carbonic acid derivative AND Carboxylic acid AND Carboxylic acid
derivative AND Primary amine AND Primary aromatic amine by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR 4,4'-Methylenedianilines/benzidines
(Hepatobiliary toxicity) Rank B OR Anilines (Hemolytic anemia with
methemoglobinemia) Rank A OR Anilines (Hepatotoxicity) Rank C OR
Azobenzenes (Hemolytic anemia with methemoglobinemia) Rank B OR Benzene/
Naphthalene sulfonic acids (Less susceptible) Rank C OR Bosentan
(Hepatotoxicity) Alert OR Hydrazines (Hepatotoxicity) Rank C OR
Methyldopa (Hepatotoxicity) Alert OR Nitrobenzenes (Hemolytic anemia
with methemoglobinemia) Rank A OR Nitrobenzenes (Hepatotoxicity) Rank C
OR Nitrophenols/ Halophenols (Energy metabolism dysfuntion) Rank B OR
o-/ p-Aminophenols (Hemolytic anemia with methemoglobinemia) Rank B OR
Organophosphates (Neurotoxicity) Rank A OR Oxyphenistain
(Hepatotoxicity) Alert OR p-Aminophenols (Renal toxicity) Rank B OR
Phenyl phoshates (Lipodosis of adrenocortial) Rank C OR
Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Pro-Michael Addition OR
Pro-Michael Addition >> Pro-quinone and related OR Pro-Michael Addition
>> Pro-quinone and related >> Aminophenols OR Pro-Michael Addition >>
Pro-quinone and related >> Phenylenediamines by Respiratory sensitisation
Domain
logical expression index: "m"
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: "n"
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 >> N-Carbonylsulfonamides OR Acylation >>
Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR 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 >>
alpha,beta-Carbonyl compounds with polarized double bonds OR Michael
Addition >> Michael addition on quinone type chemicals OR Michael
Addition >> Michael addition on quinone type chemicals >> Pyranones,
Pyridones (and related nitrogen chemicals) OR SN2 OR SN2 >> SN2
Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon
atom >> Activated alkyl esters and thioesters by Protein binding alerts
for skin sensitization by OASIS v1.4
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v.1.2
Domain
logical expression index: "p"
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 >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> Carboxylic Acid Amides OR AN2 OR AN2 >>
Michael addition to the quinoid type structures OR AN2 >> Michael
addition to the quinoid type structures >> Carboxylic Acid Amides OR AN2
>> Michael addition to the quinoid type structures >> Substituted
Anilines OR AN2 >> Michael addition to the quinoid type structures >>
Substituted Phenols OR AN2 >> Michael type addition to activated double
bond of pyrimidine bases OR AN2 >> Michael type addition to activated
double bond of pyrimidine bases >> Pyrimidines and Purines OR AN2 >>
Nucleoophilic addition to alpha, beta - unsaturated carbonyl compounds
OR AN2 >> Nucleoophilic addition to alpha, beta - unsaturated carbonyl
compounds >> Propargyl Alcohol Derivatives OR AN2 >> Nucleophilic
addition to pyridonimine tautomer of aminopyridoindoles or
aminopyridoimidazoles OR AN2 >> Nucleophilic addition to pyridonimine
tautomer of aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic
Aromatic Amines OR AN2 >> Shiff base formation with carbonyl group of
pyrimidine or purine bases OR AN2 >> Shiff base formation with carbonyl
group of pyrimidine or purine bases >> Pyrimidines and Purines OR
Radical mechanism OR Radical mechanism >> ROS generation and direct
attack of hydroxyl radical to the C8 position of nucleoside base OR
Radical mechanism >> ROS generation and direct attack of hydroxyl
radical to the C8 position of nucleoside base >> Heterocyclic Aromatic
Amines OR SE reaction (CYP450-activated heterocyclic amines) OR SE
reaction (CYP450-activated heterocyclic amines) >> Direct attack of
arylnitrenium cation to the C8 position of nucleoside base OR SE
reaction (CYP450-activated heterocyclic amines) >> Direct attack of
arylnitrenium cation to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines OR SR reaction (peroxidase-activated
heterocyclic amines) OR SR reaction (peroxidase-activated heterocyclic
amines) >> Direct attack of arylnitrenium radical to the C8 position of
nucleoside base OR SR reaction (peroxidase-activated heterocyclic
amines) >> Direct attack of arylnitrenium radical to the C8 position of
nucleoside base >> Heterocyclic Aromatic Amines by Protein binding
alerts for Chromosomal aberration by OASIS v.1.2
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Aromatic Amine Type Compounds by
Oncologic Primary Classification
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Aliphatic Azo and Azoxy Type
Compounds OR Arylazo Type Compounds OR Not classified OR Phenol Type
Compounds OR Triazene Type Compounds by Oncologic Primary Classification
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Primary aromatic amine, hydroxyl
amine and its derived esters by in vivo mutagenicity (Micronucleus)
alerts by ISS
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as 1-phenoxy-benzene OR Aromatic
mono- and dialkylamine OR H-acceptor-path3-H-acceptor OR Hydrazine OR
Nitro-aromatic OR No alert found by in vivo mutagenicity (Micronucleus)
alerts by ISS
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.28
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.962
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 2 844 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from OECD QSAR toolbox version 3.4
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, 3,5-diaminobenzoic acid has been reviewed 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 mice and rats for 3,5-diaminobenzoic acid. 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 3,5-diaminobenzoic acid. The LD50 was estimated to be 2844mg/kg bw for rats for24 duration.
In another study conducted by Schaferet al(Arch. Environ.Contam.Toxicol. 14, 111-129 (1985)), Deer mice were treated with 3,5-diaminobenzoic acid in the concentration of 1250 mg/kg bw orally by gavage using Water, corn oil, 1% carbopol as carriers and observed for 3 days. No 50 % mortality was observed in treated mice at 1250 mg/kg bw. Therefore, LD50 was considered to be > 1250 mg/kg bw when Deer mice were treated with 3,5-diaminobenzoic acid orally by gavage.
Also it is supported by QSAR prediction done using the Danish (Q) SAR Database (2016), the LD50 was estimated to be 2200 mg/kg/day on Rat and 4000 mg/kg/day on mice for substance 3, 5-Diaminobenzoic acid. Thus based on this value it can be concluded that the substance 3, 5-Diaminobenzoic acid can be not classified by oral route as per the criteria of CLP regulation.
Thought, the value of 1250 mg/kg bw was available for target 3, 5-diaminobenzoic acid (CAS no 535875), other predicted data vales are > 2000 mg/kg bw.
Thus, based on the above studies and predictions on 3, 5-diaminobenzoic acid and by applying weight of evidence, it can be concluded that LD50 value is > 2000 mg/kg bw. Thus comparing this value with the criteria of CLP regulation, 3, 5-diaminobenzoic acid can be classified as non toxic for acute oral toxicity.
Justification for classification or non-classification
Based on the above available data for target 3, 5-diaminobenzoic acid (CAS no 535875) is likely to be non hazardous by acute oral route of exposure and hence not classified as per the criteria of CLP regulation.
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