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EC number: 204-185-0 | CAS number: 117-34-0
- 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 was estimated to be 1285 mg/kg bw when Wistar male and female rats were orally exposed with Diphenylacetic acid.
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 3.3
- GLP compliance:
- not specified
- Test type:
- acute toxic class method
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): Diphenylacetic acid (1,1-Diphenylacetic acid)
- Molecular formula (if other than submission substance): C14H12O2
- Molecular weight (if other than submission substance): 212.247 g/mole
- Substance type: Organic - Species:
- rat
- Strain:
- Wistar
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data
- Route of administration:
- oral: gavage
- Vehicle:
- not specified
- Details on oral exposure:
- No data
- Doses:
- 1285 mg/kg bw
- No. of animals per sex per dose:
- 5 male, 5 female
- Control animals:
- not specified
- Details on study design:
- No data
- Statistics:
- No data
- Preliminary study:
- No data
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 1 285 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 4 based on GHS criteria
- Conclusions:
- 1285 mg/kg bw when Wistar male and female rats were orally exposed with Diphenylacetic acid.
- 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 Diphenylacetic acid. The LD50 was estimated to be 1285 mg/kg bw when Wistar male and female rats were orally exposed with Diphenylacetic acid.
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" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and "p" )
and ("q"
and (
not "r")
)
)
and "s" )
and ("t"
and "u" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid by
Organic Functional groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid by
Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid by
Organic Functional groups (nested)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid, aliphatic attach [-COOH]
AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND
Aliphatic Carbon, two phenyl attach [-C-] AND Aromatic Carbon [C] AND
Carbonyl, aliphatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or
oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Tertiary Carbon by
Organic functional groups (US EPA)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND Carbonic
acid derivative AND Carboxylic acid AND Carboxylic acid derivative by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Shiff base
formation after aldehyde release OR AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters OR Non-covalent interaction
OR Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
Side Chain OR Radical OR Radical >> Radical mechanism via ROS formation
(indirect) OR Radical >> Radical mechanism via ROS formation (indirect)
>> Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids OR SN1 OR SN1 >> Nucleophilic attack after carbenium
ion formation OR SN1 >> Nucleophilic attack after carbenium ion
formation >> Specific Acetate Esters 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 >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR
SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters
OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters
by DNA binding by OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR
Non binder, MW>500 OR Non binder, non cyclic structure OR Strong binder,
OH group OR Weak binder, NH2 group OR Weak binder, OH group by Estrogen
Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "k"
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 >> Anhydrides (sulphur analogues of
anhydrides) OR Acylation >> Direct acylation involving a leaving group
>> Carbamates OR Acylation >> Ester aminolysis OR Acylation >> Ester
aminolysis >> Amides OR Acylation >> Ester aminolysis or thiolysis OR
Acylation >> Ester aminolysis or thiolysis >> Activated aryl esters OR
Acylation >> Ring opening acylation OR Acylation >> Ring opening
acylation >> beta-Lactams OR SN2 OR SN2 >> Interchange reaction with
sulphur containing compounds OR SN2 >> Interchange reaction with sulphur
containing compounds >> Thiols and disulfide compounds OR SN2 >>
Nucleophilic substitution on benzilyc carbon atom OR SN2 >> Nucleophilic
substitution on benzilyc carbon atom >> alpha-Activated benzyls by
Protein binding by OASIS v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> Quinones and Quinone-type Chemicals OR Michael addition >>
Quinones and Quinone-type Chemicals >> Pyranones (and related nitrogen
chemicals) by Protein binding by OECD
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules (GSH) by Protein binding potency
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Moderately reactive (GSH) OR
Moderately reactive (GSH) >> Alkyl 2-alkenoates (MA) by Protein binding
potency
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 16
- Oxygen O by Chemical elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr OR Group 15 - Metals Bi OR Group 15 - Nitrogen N OR
Group 15 - Phosphorus P OR Group 16 - Sulfur S OR Group 17 - Halogens Br
OR Group 17 - Halogens Cl OR Group 17 - Halogens F OR Group 17 -
Halogens F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (with extensions) ONLY
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.875
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.87
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 1 285 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox version 3.3
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, Diphenylacetic acid 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 rats for Diphenylacetic 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 Diphenylacetic acid. The LD50 was estimated to be 1285 mg/kg bw when Wistar male and female rats were orally exposed with Diphenylacetic acid.
In another prediction done by SSS (2017) using the Danish QSAR with log kow as the primary descriptor, the acute oral toxicity was estimated for Diphenylacetic acid. The LD50 was estimated to be 1300 mg/kg bw in rats (Reliability index: 0.72) and 1700 mg/kg bw in mice (Reliability index: 0.78) orally exposed with Diphenylacetic acid.
Also it is further supported by experimental stuy given by U.S. National Library of Medicine (ChemIDplusA TOXNET Database, 2017) on structurally similar read across substance 2-Phenylbutyric acid (CAS no 90-27-7), rat were treated with 2-Phenylbutyric acid orally. 50% mortality was observed in treated mice at 1154 mg/kg bw. Therefore, LD50 was considered to be 1154 mg/kg bw when mice were treated with 2-Phenylbutyric acid orally.
Thus, based on the above studies and predictions on Diphenylacetic acid and its read across substances, it can be concluded that LD50 value is less than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation Diphenylacetic acid can be classified as “Category IV” of acute oral toxicity.
Justification for classification or non-classification
Based on the above studies and predictions on Diphenylacetic acid and its read across substances, it can be concluded that LD50 value is less than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation Diphenylacetic acid can be classified as “Category IV” of acute oral toxicity.
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.
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