Diphenylacetic acid

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

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 3.3 with log kow as the primary discriptors.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): Diphenylacetic acid
- Molecular formula: C14 H12 O2
- Molecular weight: 212.247 g/mol
- Smiles notation: C(c1ccccc1)(c1ccccc1)C(O)=O
- Inchl : 1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
- Substance type: Organic
- Physical state: Solid

Test organisms (species):

Daphnia magna

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Hardness:

100 mg/L as CaCO3

Test temperature:

21 ± 0.3 degree C

pH:

7.45 ± 0.05

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

74.33 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

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 ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and "n" )  )

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 Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acid moiety OR Aliphatic Amines OR Amides OR Anilines (Unhindered) OR Benzodioxoles OR Carbamate Esters OR Esters OR Halopyrdines OR Hydrazines OR Hydroquinones OR Phenol Amines OR Phenols OR Phenols, Poly OR Pyrazoles/Pyrroles OR Pyridine-alpha OR Salt OR Vinyl/Allyl Alcohols OR Vinyl/Allyl Ethers OR Vinyl/Allyl Ketones by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as 3-Methylcholantrene (Hepatotoxicity) Alert OR Amineptine (Hepatotoxicity) Alert OR Griseofulvin (Hepatotoxicity) Alert OR Pirprofen (Hepatotoxicity) Alert by Repeated dose (HESS)

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.52

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.77

Conclusions:

The short term toxicity on aquatic invertebrates was predicted for diphenylacetic acid (CAS No.117-34-0). EC50 value was estimated to be 74.33mg/L on the basis of intoxication for Daphnia magna for 48 hrs duration.
Based on this value it can be concluded that the diphenylacetic acid (CAS No.117-34-0) was considered to be toxic to aquatic invertebrates and can be considered to be classified in aquatic chronic 3 as per the CLP regulations.

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 five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for diphenylacetic acid (CAS No.117-34-0). EC50 value was estimated to be74.33mg/L on the basis of intoxication for Daphnia magna for 48 hrs duration.

Based on this value it can be concluded that the diphenylacetic acid (CAS No.117-34-0) was considered to be toxic to aquatic invertebrates and can be considered to be classified in aquatic chronic 3 as per the CLP regulations.

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 five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for diphenylacetic acid (CAS No.117-34-0). EC50 value was estimated to be 74.33 mg/L on the basis of intoxication for Daphnia magna for 48 hrs duration.

Based on this value it can be concluded that the diphenylacetic acid (CAS No.117-34-0) was considered to be toxic to aquatic invertebrates and can be considered to be classified in aquatic chronic 3 as per the CLP regulations.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

74.33 mg/L

Additional information

Short term toxicity to aquatic invertebrates by diphenylacetic acid (CAS No.117-34-0) was summaries with one prediction data for target and two experimental studies of read across which are functionally similar are 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 five closest read across substances, the short term toxicity on aquatic invertebrates was predicted fordiphenylacetic acid (CAS No.117-34-0). EC50 value was estimated to be74.33mg/L on the basis of intoxication for Daphnia magna for 48 hrs duration.

 

A study on read across 5-(2, 5-dimethylphenoxy)-2, 2-dimethylpentanoic acid (25812-30-0) from Ecotox database 2016, for short term toxicity to aquatic invertebrates was performed in 5 Daphnia. Concentrations ranges from 17.01-28.69 mg/l. They were treated for 48 hrs. After 48 hrs, the EC 50 value for 5-(2, 5-dimethylphenoxy)-2, 2-dimethylpentanoic acid (25812-30-0) for daphnia magna was determined to be 22.85 mg/l on the basis of intoxication.

 

For the same read across, another test was performed in 5 Daphnia. Concentrations range from 42.2-72.3 mg/l. They were treated for 48 hrs. After the 48 hrs, the EC 50 value for 5-(2, 5-dimethylphenoxy)-2, 2-dimethylpentanoic acid (25812-30-0) for daphnia magna was determined to be 56.5 mg/l on the basis of intoxication.

 

As based on the above prediction for target chemical and experimental studies for read across 5-(2, 5-dimethylphenoxy)-2, 2-dimethylpentanoic acid (25812-30-0), all result values were come under the aquatic chronic 3 category. Thus based on that, diphenylacetic acid (CAS No.117-34-0) was considered to be toxic to aquatic invertebrates and can be classified in aquatic chronic 3 categories as per the CLP regulations.