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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4 with log kow as the primary discriptors.
- 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: C7 H8 N2 O2
- Molecular weight: 152.1522 g/mol
- Smiles notation: O=C(O)c1cc(N)cc(N)c1
- InChl : 1S/C7H8N2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,8-9H2,(H,10,11)
- Substance type: Organic
- Physical state: solid - Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Hardness:
- No data available
- Test temperature:
- 20 degree c
- pH:
- No data available
- Dissolved oxygen:
- No data available
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 142.26 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The effect concentration (EC50) for the substance is estimated to be 142.26 mg/L on the basis of effects of intoxication at 20 degree C.
Based on this value, it can be concluded that the test chemical 3,5-diaminobenzoic acid can be considered as non toxic to invertebrate at environmentally relevant concentrations and can be considered to be not classified as per the CLP classification criteria. - Executive summary:
The short-term toxicity of the 3,5-diaminobenzoic acid to invertebrate is predicted using QSAR toolbox version.3.4, based on the effects observed in a static freshwater system during a 48 hr exposure.The effect concentration (EC50) for the substance is estimated to be 142.26mg/L on the basis of effects of intoxication at 20 degree C.
Based on this value, it can be concluded that the test chemical 3,5-diaminobenzoic acid can be considered as non toxic to invertebrate at environmentally relevant concentrations and can be considered to be not classified as per the CLP classification criteria.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and "h" )
and "i" )
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and "o" )
)
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 SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Primary aromatic amine
by DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found OR SN1 >>
Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Hydrazine
OR SN1 >> Nitrenium Ion formation >> Aromatic nitro by DNA binding by
OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Thiocarbamates/Sulfides
(Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Acidic [90,100] AND Basic [0,10)
by Ionization at pH = 9
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Acidic [0,10) OR No pKa value by
Ionization at pH = 9
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.882
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.17
Description of key information
The short-term toxicity of the 3,5-diaminobenzoic acid to invertebrate is predicted using QSAR toolbox version.3.4, based on the effects observed in a static freshwater system during a 48 hr exposure.The effect concentration (EC50) for the substance is estimated to be 142.2628479 mg/L on the basis of effects of intoxication at 20 degree C.
Based on this value, it can be concluded that the test chemical 3,5-diaminobenzoic acid can be considered as non toxic to invertebrate at environmentally relevant concentrations and can be considered to be not classified as per the CLP classification criteria.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 142.263 mg/L
Additional information
Various predicted studies for 3,5-diaminobenzoic acid(CAS no 535-87-5) and read across studies were reviewed to summarize the following information:
The short-term toxicity of the 3,5-diaminobenzoic acid to invertebrate is predicted using QSAR toolbox version.3.4, based on the effects observed in a static freshwater system during a 48 hr exposure.The effect concentration (EC50) for the substance is estimated to be 142.26 mg/L on the basis of effects of intoxication at 20 degree C.
Another prediction of short-term toxicity of the 3,5-diaminobenzoic acid to invertebrate is predicted using EPI suite, ECOSAR version 1.1, based on the effects observed in a static freshwater system during a 48 hr exposure. The lethal concentration (LC50) for the substance is estimated to be 10099.964 mg/L.
Read across chemicals 1,3-Benzenediamine (108-45-2) and 3,5-Xylidine(108-69-0) both having 50-60 % structural similarity with target, studies were performed from J-check( Results of Ecotoxicity tests of chemicals conducted by Ministry of the Environment in Japan,1997 and 2001.)
Short term toxicity to aquatic invertebrates was performed according to the OECD guideline 202. The EC 50 value for m-phenylenediamine (108-45-2) and for 3, 5-Xylidine (108-69-0) was determined to be 2 mg/l and 2.2 mg/l. Based on the result, the m-phenylenediamine and 3, 5-Xylidine (108-69-0) was considered to be classified but as they are readily biodegradable, they can be considered to non-toxic to aquatic invertebrates and considered to be not classified according to the CLP regulations.
Based on the above prediction reports of target and studies of read across chemicals m-phenylenediamine (108-45-2) and 3,5-Xylidine(108-69-0) as both having 50-60 % structural similarity with target.
As all the above evidences suggests the target classification, so based on the results it was considered that 3,5-diaminobenzoic acid was not hazardous to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.
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