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EC number: 205-851-3 | CAS number: 156-38-7
- 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:
- Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Predicted data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 4-Hydroxyphenylacetic Acid
- IUPAC name: 4-Hydroxyphenylacetic Acid
- Molecular formula: C8H8O3
- Molecular weight: 152.148 g/mol
- Substance type: Organic
- Physical state: Solid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 268.187 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: not toxic
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to aquatic invertebrate was predicted 4-Hydroxyphenylacetic Acid (CAS: 156-38-7). EC50 Intoxication value was estimated to be 268.1873 mg/l for Daphnia magna for 48.0 hrs duration. It was concluded that 4-Hydroxyphenylacetic Acid (CAS: 156-38-7) was likely to be not toxic to aquatic invertebrate.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to aquatic invertebrate was predicted 4-Hydroxyphenylacetic Acid (CAS: 156-38-7). EC50 Intoxication value was estimated to be 268.1873 mg/l for Daphnia magna for 48.0 hrs duration. It was concluded that 4-Hydroxyphenylacetic Acid (CAS: 156-38-7) was likely to be not toxic to aquatic invertebrate.
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" )
and ("e"
and (
not "f")
)
)
and "g" )
and ("h"
and (
not "i")
)
)
and "j" )
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and "o" )
and "p" )
and ("q"
and "r" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Phenols (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Weak binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Class 2 (less inert compounds)
by Acute aquatic toxicity classification by Verhaar (Modified)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Phenols by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 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 for aldehydes
OR AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane
Derivatives 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 >>
Generation of ROS by glutathione depletion (indirect) OR Radical >>
Generation of ROS by glutathione depletion (indirect) >> Haloalkanes
Containing Heteroatom OR Radical >> Radical mechanism by ROS formation
OR Radical >> Radical mechanism by ROS formation >> Polynitroarenes OR
Radical >> Radical mechanism via ROS formation (indirect) 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-Substituted
Mononitrobenzenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 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 >> Single-Ring Substituted 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 SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
p-Substituted Mononitrobenzenes OR SN2 OR SN2 >> Acylation involving a
leaving group OR SN2 >> Acylation involving a leaving group >> Geminal
Polyhaloalkane Derivatives 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
>> Direct acting epoxides formed after metabolic activation OR SN2 >>
Direct acting epoxides formed after metabolic activation >> Quinoline
Derivatives OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes
Containing Heteroatom 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 an activated carbon
atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives
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.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Weak binder, OH 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, non cyclic structure OR Non binder, without OH or NH2 group
OR Strong binder, OH group OR Very strong binder, OH group OR Weak
binder, NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Class 2 (less inert compounds)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "m"
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: "n"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N by
Chemical elements
Domain
logical expression index: "o"
Similarity
boundary:Target:
OC(=O)Cc1ccc(O)cc1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND Carbonic
acid derivative AND Carboxylic acid AND Carboxylic acid derivative AND
Hydroxy compound AND Phenol by Organic functional groups, Norbert Haider
(checkmol) ONLY
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.599
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.39
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to aquatic invertebrate was predicted 4-Hydroxyphenylacetic Acid (CAS: 156-38-7). EC50 Intoxication value was estimated to be 268.1873 mg/l for Daphnia magna for 48.0 hrs duration. It was concluded that 4-Hydroxyphenylacetic Acid (CAS: 156-38-7) was likely to be not toxic to aquatic invertebrate.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 268.187 mg/L
Additional information
Following studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of 4-Hydroxyphenylacetic Acid (CAS: 156-38-7). towards aquatic inverbrate is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to aquatic invertebrate was predicted 4-Hydroxyphenylacetic Acid (CAS: 156-38-7). EC50 Intoxication value was estimated to be 268.1873 mg/l for Daphnia magna for 48.0 hrs duration. It was concluded that 4-Hydroxyphenylacetic Acid (CAS: 156-38-7) was likely to be not toxic to aquatic invertebrate.
The above prediction for the target chemical Based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted.
On the basis of this program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 566.917 mg/l for4-Hydroxyphenylacetic Acid (CAS: 156-38-7)in 48 hrs. Based on this value it can be concluded that the substance is considered to be not toxic to aquatic environment and can be "not classified" category as per the criteria mentioned in CLP regulation.
Similar estimation Based on the average value of both models ( Leadscope Enterprise model and SciMatics SciQSAR model), the result were predicted in Battery model. Based on the Danish (Q)SAR Database, the 48 hours EC50 was estimated to be 57.43105 mg/Lon Daphnia Magna for 4-Hydroxyphenylacetic Acid (CAS: 156-38-7)with immobilization effects. Thus based on this value it can be concluded that the substance can be classified as"not classified"as per the criteria of CLP regulation.
The above predicted data of target chemical is supported by the experimental study of structurally similar read across 4-methoxyphenylacetic acid (CAS No. 104-01-8) from the ABITEC Lab report 2017, suggests that the Determination of the inhibition of the mobility of the crustacean Thamnocephalus platyurus was carried out for 24 h under static condition.
Immobilization effect was maesured duroing the test . The Effective concentration (EC50) value of phenylacetic acid in aquatic invetebrate (Thamnocephalus platyurus) in a 24 hr study on immobility effect was found to be 236 mg/L.Thus,considering the CLP Criteria for aquatic classification of the substance , it is concluded that phenylacetic acid does not exhibit short term toxicity to aquatic invertebrate (Thamnocephalus platyurus).
Another supporting experimental study for the structurally similar read across phenylacetic acid (CAS: 103-82-2) from the publication Chemosphere 2003, also suggests that the Determination of the inhibition of the mobility of Daphnids was carried out with the substance4-methoxyphenylacetic acidaccording to OECD Guideline 202.
The stock solution 150.0 mg/L was prepared by dissolving white powder in reconstituted water. The solution was kept in ultrasonic bath for 20 min. The test solutions of required concentrations were prpared by mixing the stock solution of the test sample in reconstituted water.The test substance was tested at the concentrations 0, 30.0, 45.0, 67.5, 100.0 and 150.0 mg/L.The test was performed under static conditions in a fresh water system at a temperature of 20°C. EC50 was calculated using non linear regression by the software Prism 4.0.
The median effective concentration (EC50) for the test substance,4-methoxyphenylacetic acid, in Daphnia magna was determined to be 100.8 mg/L for immobilisation effects with 95% CI of 94.7 to 107.4 mg/L. Thus, based on this EC50 value and after comparing with CLP criteria for aquatic classification of the substance it is concluded that the substance,4-methoxyphenylacetic aciddoes not exhibit short term toxicity to aquatic invertebrate (Daphnia Magna).
Thus based on the effect concentrations which is in the range 57.43105 mg/L to566.917 mg/lgive the conclusion that test substance 4-Hydroxyphenylacetic Acid (CAS: 156-38-7) is likely to be not toxic to aquatic environment at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be “not classified” as per the CLP classification criteria.
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