Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
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
Skin Irritation:
The dermal irritation potential of 3,5-Diaminobenzoic acid was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
3,5-Diaminobenzoic acid was estimated to be not irritating to the skin of CBA mice
Based on the estimated results, 3,5-Diaminobenzoic acid can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Eye Irritation:
The ocular irritation potential of 3,5-Diaminobenzoic acid was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
3,5-Diaminobenzoic acid was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, 3,5-Diaminobenzoic acid can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- 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:
- equivalent or similar to guideline
- Guideline:
- other: predicted data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 3,5-Diaminobenzoic acid
- Molecular formula: C7H8N2O2
- Molecular weight: 152.1522 g/mol
- Substance type: Organic
- Physical state: Solid - Species:
- mouse
- Strain:
- CBA
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- not specified
- Preparation of test site:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- no data available
- Duration of treatment / exposure:
- no data available
- Observation period:
- no data available
- Number of animals:
- no data available
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Score:
- 0
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- 3,5-Diaminobenzoic acid was estimated to be not irritating to the skin of CBA mice
- Executive summary:
The dermal irritation potential of 3,5-Diaminobenzoic acid was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
3,5-Diaminobenzoic acid was estimated to be not irritating to the skin of CBA mice
Based on the estimated results, 3,5-Diaminobenzoic acid can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 5 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("l"
and(not
"m")) ) and("n"
and(not
"o")) ) and("p"
and(not
"q")) ) and("r"
and(not
"s")) ) and("t"
and "u") )
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 Aromatic amines by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "g"
Referential
boundary:The
target chemical should be classified as Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic
Amines AND SN1 AND SN1 >> Nucleophilic attack after nitrenium ion
formation AND SN1 >> Nucleophilic attack after nitrenium ion formation
>> Single-Ring Substituted Primary Aromatic Amines by DNA binding by
OASIS v.1.4
Domain
logical expression index: "h"
Referential
boundary:The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes OR AN2 >> Schiff base
formation OR AN2 >> Schiff base formation >> Polarized Haloalkene
Derivatives OR AN2 >> Schiff base formation by aldehyde formed after
metabolic activation OR AN2 >> Schiff base formation by aldehyde formed
after metabolic activation >> Geminal Polyhaloalkane Derivatives OR AN2
>> Shiff base formation after aldehyde release OR AN2 >> Shiff base
formation after aldehyde release >> Specific Acetate Esters OR AN2 >>
Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation OR AN2 >> Thioacylation via nucleophilic addition
after cysteine-mediated thioketene formation >> Haloalkenes with
Electron-Withdrawing Groups OR AN2 >> Thioacylation via nucleophilic
addition after cysteine-mediated thioketene formation >> Polarized
Haloalkene Derivatives OR No alert found OR Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Amino Anthraquinones OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
and Aminoalkylamine Side Chain OR Non-covalent interaction >> DNA
intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent
interaction >> DNA intercalation >> Quinones and Trihydroxybenzenes OR
Radical >> Radical mechanism via ROS formation (indirect) >> Amino
Anthraquinones OR Radical >> Radical mechanism via ROS formation
(indirect) >> Diazenes and Azoxyalkanes OR Radical >> Radical mechanism
via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR
Radical >> Radical mechanism via ROS formation (indirect) >> Geminal
Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitroarenes with Other Active
Groups OR Radical >> Radical mechanism via ROS formation (indirect) >>
Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >>
Radical mechanism via ROS formation (indirect) >> p-Aminobiphenyl
Analogs OR Radical >> Radical mechanism via ROS formation (indirect) >>
Quinones and Trihydroxybenzenes OR SN1 >> Carbenium ion formation OR SN1
>> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Direct
nucleophilic attack on diazonium cation (DNA alkylation) OR SN1 >>
Direct nucleophilic attack on diazonium cation (DNA alkylation) >>
Diazenes and Azoxyalkanes OR SN1 >> Nucleophilic attack after carbenium
ion formation OR SN1 >> Nucleophilic attack after carbenium ion
formation >> Specific Acetate Esters OR SN1 >> Nucleophilic attack after
diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after
diazonium or carbenium ion formation >> Nitroarenes with Other Active
Groups OR SN1 >> Nucleophilic attack after metabolic nitrenium ion
formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion
formation >> Amino Anthraquinones OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines
OR SN1 >> Nucleophilic attack after nitrenium ion formation >>
p-Aminobiphenyl Analogs OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitroaniline Derivatives OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids OR SN2 OR SN2 >> Acylation OR SN2 >>
Acylation >> Specific Acetate Esters OR SN2 >> Acylation involving a
leaving group after metabolic activation OR SN2 >> Acylation involving a
leaving group after metabolic activation >> Geminal Polyhaloalkane
Derivatives 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 >>
Haloalkenes with Electron-Withdrawing Groups OR SN2 >> Alkylation,
direct acting epoxides and related after P450-mediated metabolic
activation >> Polarized Haloalkene Derivatives OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> Nucleophilic
substitution at sp3 carbon atom after thiol (glutathione) conjugation OR
SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol
(glutathione) conjugation >> Geminal Polyhaloalkane Derivatives OR SN2
>> SN2 at sp3 and activated sp2 carbon atom OR SN2 >> SN2 at sp3 and
activated sp2 carbon atom >> Polarized Haloalkene Derivatives OR SN2 >>
SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >>
Alpha-Haloethers OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2
OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes
with Other Active Groups by DNA binding by OASIS v.1.4
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) ester group OR
Acylation >> Acylation involving an activated (glucuronidated) ester
group >> Arenecarboxylic Acid Esters OR Acylation >> Acylation involving
an activated (glucuronidated) sulfonamide group OR Acylation >>
Acylation involving an activated (glucuronidated) sulfonamide group >>
Arenesulfonamides OR AN2 >> Nucleophilic addition at polarized
N-functional double bond OR AN2 >> Nucleophilic addition at polarized
N-functional double bond >> Arenesulfonamides 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 by
OASIS v1.4
Domain
logical expression index: "k"
Referential
boundary:The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "l"
Referential
boundary:The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "m"
Referential
boundary:The
target chemical should be classified as Alkali Earth OR Halogens by
Groups of elements
Domain
logical expression index: "n"
Referential
boundary:The
target chemical should be classified as No alert found by rtER Expert
System ver.1 - USEPA
Domain
logical expression index: "o"
Referential
boundary:The
target chemical should be classified as 4-Alkoxyanilines OR
4-Alkylanilines by rtER Expert System ver.1 - USEPA
Domain
logical expression index: "p"
Referential
boundary:The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "q"
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: "r"
Referential
boundary:The
target chemical should be classified as Aromatic Amine Type Compounds by
Oncologic Primary Classification
Domain
logical expression index: "s"
Referential
boundary:The
target chemical should be classified as Phenol Type Compounds by
Oncologic Primary Classification
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.08
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.773
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vivo
- 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:
- equivalent or similar to guideline
- Guideline:
- other: predicted data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 3,5-Diaminobenzoic acid
- Molecular formula: C7H8N2O2
- Molecular weight: 152.1522 g/mol
- Substance type: Organic
- Physical state: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
100 µL- Duration of treatment / exposure:
- 8 days
- Observation period (in vivo):
- 8 days
- Duration of post- treatment incubation (in vitro):
no data available- Number of animals or in vitro replicates:
- 6
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- other: 8 days
- Score:
- 0
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- 3,5-Diaminobenzoic acid was estimated to be not irritating to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of 3,5-Diaminobenzoic acid was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
3,5-Diaminobenzoic acid was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, 3,5-Diaminobenzoic acid can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode 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
"l") and
"m") and("n"
and(not
"o")) ) and("p"
and(not
"q")) ) and("r"
and(not
"s")) ) and("t"
and(not
"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 Aromatic amines by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "g"
Referential
boundary:The
target chemical should be classified as Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic
Amines AND SN1 AND SN1 >> Nucleophilic attack after nitrenium ion
formation AND SN1 >> Nucleophilic attack after nitrenium ion formation
>> Single-Ring Substituted Primary Aromatic Amines by DNA binding by
OASIS v.1.4
Domain
logical expression index: "h"
Referential
boundary:The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes OR AN2 >> Schiff base
formation OR AN2 >> Schiff base formation >> Polarized Haloalkene
Derivatives OR AN2 >> Schiff base formation by aldehyde formed after
metabolic activation OR AN2 >> Schiff base formation by aldehyde formed
after metabolic activation >> Geminal Polyhaloalkane Derivatives OR AN2
>> Shiff base formation after aldehyde release OR AN2 >> Shiff base
formation after aldehyde release >> Specific Acetate Esters OR AN2 >>
Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation OR AN2 >> Thioacylation via nucleophilic addition
after cysteine-mediated thioketene formation >> Haloalkenes with
Electron-Withdrawing Groups OR AN2 >> Thioacylation via nucleophilic
addition after cysteine-mediated thioketene formation >> Polarized
Haloalkene Derivatives OR No alert found OR Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Amino Anthraquinones OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
and Aminoalkylamine Side Chain OR Non-covalent interaction >> DNA
intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent
interaction >> DNA intercalation >> Quinones and Trihydroxybenzenes OR
Radical >> Radical mechanism via ROS formation (indirect) >> Amino
Anthraquinones OR Radical >> Radical mechanism via ROS formation
(indirect) >> Diazenes and Azoxyalkanes OR Radical >> Radical mechanism
via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR
Radical >> Radical mechanism via ROS formation (indirect) >> Geminal
Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitroarenes with Other Active
Groups OR Radical >> Radical mechanism via ROS formation (indirect) >>
Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >>
Radical mechanism via ROS formation (indirect) >> Polynitroarenes OR
Radical >> Radical mechanism via ROS formation (indirect) >> Quinones
and Trihydroxybenzenes OR SN1 >> Carbenium ion formation OR SN1 >>
Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Direct
nucleophilic attack on diazonium cation (DNA alkylation) OR SN1 >>
Direct nucleophilic attack on diazonium cation (DNA alkylation) >>
Diazenes and Azoxyalkanes OR SN1 >> Nucleophilic attack after carbenium
ion formation OR SN1 >> Nucleophilic attack after carbenium ion
formation >> Specific Acetate Esters OR SN1 >> Nucleophilic attack after
diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after
diazonium or carbenium ion formation >> Nitroarenes with Other Active
Groups OR SN1 >> Nucleophilic attack after metabolic nitrenium ion
formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion
formation >> Amino Anthraquinones OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines
OR SN1 >> Nucleophilic attack after reduction and nitrenium ion
formation OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation >> Nitroaniline Derivatives OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitroarenes with Other
Active Groups OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Polynitroarenes OR SN2 OR SN2 >> Acylation OR
SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Acylation
involving a leaving group after metabolic activation OR SN2 >> Acylation
involving a leaving group after metabolic activation >> Geminal
Polyhaloalkane Derivatives 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 >> Haloalkenes with Electron-Withdrawing Groups OR
SN2 >> Alkylation, direct acting epoxides and related after
P450-mediated metabolic activation >> Polarized Haloalkene Derivatives
OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters
OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol
(glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3
carbon atom after thiol (glutathione) conjugation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> SN2 at sp3 and activated sp2 carbon
atom OR SN2 >> SN2 at sp3 and activated sp2 carbon atom >> Polarized
Haloalkene Derivatives OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at
sp3-carbon atom >> Alpha-Haloethers OR SN2 >> SN2 attack on activated
carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or
Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS
v.1.4
Domain
logical expression index: "i"
Referential
boundary:The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "j"
Referential
boundary:The
target chemical should be classified as High reactive OR High reactive
>> Activated haloarenes OR Low reactive OR Low reactive >> Sulfanilic
acid derivatives by DPRA Cysteine peptide depletion
Domain
logical expression index: "k"
Referential
boundary:The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "l"
Similarity
boundary:Target:
Nc1cc(N)cc(C(O)=O)c1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Similarity
boundary:Target:
Nc1cc(N)cc(C(O)=O)c1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Referential
boundary:The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "o"
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: "p"
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: "q"
Referential
boundary:The
target chemical should be classified as 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: "r"
Referential
boundary:The
target chemical should be classified as Aromatic Amine Type Compounds by
Oncologic Primary Classification
Domain
logical expression index: "s"
Referential
boundary:The
target chemical should be classified as Halogenated Aromatic Hydrocarbon
Type Compounds by Oncologic Primary Classification
Domain
logical expression index: "t"
Referential
boundary:The
target chemical should be classified as No alert found by DNA alerts for
CA and MNT by OASIS v.1.1
Domain
logical expression index: "u"
Referential
boundary:The
target chemical should be classified as Radical OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic
Amines OR SN1 OR SN1 >> Nucleophilic attack after nitrenium ion
formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >>
Single-Ring Substituted Primary Aromatic Amines by DNA alerts for CA and
MNT by OASIS v.1.1
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.08
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.36
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
In different studies,3,5-Diaminobenzoic acidhas been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemicaland its functionally similar read across substances 6 –amino-m-Toluenesulfonic acid [CAS: 88-44-8] and Toluene-2,4 diamine [CAS: 95-80-7].The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for3,5 -Diaminobenzoic acid.3,5 -Diaminobenzoic acid was estimated to be not irritating to the skin of CBA mice.
Skin irritation effects were also estimated by four different models i.e, Battery, Leadscope, SciQSAR and CASE Ultra used within Danish QSAR database for 3,5 -Diaminobenzoic acid. Based on estimation, No severe skin irritation effects were known when 3,5-Diaminobenzoic acid was exposed to rabbit skin.
Both the estimated data suggests the possibility of3,5-Diaminobenzoic acidbeing not irritating to skin.
These results are further supported by the experimental study summarized in SIDS Initial Assessment Report For SIAM 16 -4-AMINOTOLUENE-3-SULFONIC ACID, OECD SIDS, 27-30 May 2003, for thefunctionally similar read across substances 6 –amino-m-Toluenesulfonic acid [CAS: 88-44-8].Patch test was performed on humans in accordance with IMDG code (2002). 50 mg/patch was applied under occlusive conditions to the inner arm of 5 male volunteers for 4 hours. The test site was observed for erythema and edema till 14 days post dosing. 6 –amino-m-Toluenesulfonic acid was not irritating to the skin of humans in 6hr patch test. Hence, 6 –amino-m-Toluenesulfonic acid can be considered not irritating to skin.
The above results are also supported bythe experimental study summarized in The MAK Collection for Occupational Health and Safety. 1–352, 2012, for the functionally similar read across substance Toluene-2,4 diamine [CAS: 95-80-7]. 2.5% aqueous solution of toluene-2,4-diamine was applied to the clipped skin of rabbits under occlusive conditions for 24 hours. The rabbits were observed for effects till 72 hours. No irritation was observed in rabbits till 72 hours. Hence, toluene-2,4-diamine can be considered as not irritating to skin.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,3,5-Diaminobenzoic acidwas not irritating to skin.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Eye Irritation:
In different studies,3,5-Diaminobenzoic acidhas been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemicaland its structurally similar read across substances 3,5 Dimethylaniline [CAS:108-69-0] and m–phenylenediamine [CAS: 108-45-2].The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for3,5 -Diaminobenzoic acid.3,5 -Diaminobenzoic acid was estimated to be not irritating to the eyes of New Zealand White rabbits.
This result is supported by the experimental study summarized in GESTIS for CAS: 108-69-0; Institut für Arbeitsschutz der Deutschen Gesetzlichen Unfallversicherung (IFA) GESTIS-database on hazardous substance, 2016, for thestructurally similar read across substance, 3,5 Dimethylaniline [CAS:108-69-0].In a standardized rabbit eye test (OECD 405), the undiluted 3,5-xylidine caused only slight eye irritation, which can be considered as not irritating.
The above results are further supported by the experimental study summarized in IUCLID dataset for the CAS: 108-45-2; EUROPEAN COMMISSION – European Chemicals Bureau; 2000,for thestructurally similar read across substance, m–phenylenediamine [CAS: 108-45-2].2.5% aqueous solution of m-phenylenediamine having pH= 7 was instilled into the eyes of 3 rabbits for 10 minutes. The rabbits were observed for effects till 7 days. No irritation was observed in rabbits.
Hence, m-phenylendiamine can be considered as not irritating to eyes.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,3,5-Diaminobenzoic acidwas not irritating to eyes.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Justification for classification or non-classification
Available data for 3,5-Diaminobenzoic acid suggests that it is not likely to cause any irritation to eyes and skin.
3,5-Diaminobenzoic acid can be classified under the category “Not Classified” as per CLP regulation.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.