Diphenylacetic acid

Toxicity to microorganisms

Link to relevant study record(s)

Reference

Endpoint:

toxicity to microorganisms

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: Refer below principle

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:

no

Specific details on test material used for the study:

- Name of test material (as cited in study report): Diphenylacetic acid
- Molecular formula (if other than submission substance): C14H12O2
- Molecular weight (if other than submission substance): 212.247 g/mol
- Smiles notation (if other than submission substance): C(c1ccccc1)(c1ccccc1)C(O)=O
- InChI: 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

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Tetrahymena pyriformis

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Hardness:

No data

Test temperature:

26 deg.C

pH:

6.9-7.1

Dissolved oxygen:

No data

Salinity:

No data

Conductivity:

No data

Nominal and measured concentrations:

No data

Details on test conditions:

No data

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

other: IGC50

Effect conc.:

187.29 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth inhibition

The prediction was based on dataset comprised from the following descriptors: IGC50
Estimation method: Takes average value from the 7 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 "m" )  )

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 Radical OR Radical >> Radical mechanism via ROS formation (indirect) 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 SN1 OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation 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 >> p-Substituted Mononitrobenzenes 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 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 Not categorized by Repeated dose (HESS)

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.565

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 5.28

Validity criteria fulfilled:

not specified

Conclusions:

The toxicity to micro organism of the substance 1,1-Diphenylacetic acid (Cas no. 117-34-0) to micro organism Tetrahymena pyriformis is predicted using QSAR toolbox version.3.3, based on the effects observed in a static freshwater system during a 48 hr exposure. The Inhibition growth concentration (IGC50) for the substance 1,1-Diphenylacetic acid is estimated to be 187.29 mg/L.

Executive summary:

The toxicity to micro organism of the substance 1,1-Diphenylacetic acid (Cas no. 117-34-0) to micro organism Tetrahymena pyriformis is predicted using QSAR toolbox version.3.3, based on the effects observed in a static freshwater system during a 48 hr exposure. The Inhibition growth concentration (IGC50) for the substance 1,1-Diphenylacetic acid is estimated to be 187.29 mg/L. Based on this value, it can be concluded that the test chemical 1,1-Diphenylacetic acid (Cas no. 117-34-0) may have no concern to micro organism toxicity for acute exposure period.

Description of key information

The toxicity to micro organism of the substance 1,1-Diphenylacetic acid (Cas no. 117-34-0) to micro organism Tetrahymena pyriformis is predicted using QSAR toolbox version.3.3, based on the effects observed in a static freshwater system during a 48 hr exposure. The Inhibition growth concentration (IGC50) for the substance 1,1-Diphenylacetic acid is estimated to be 187.29 mg/L. Based on this value, it can be concluded that the test chemical 1,1-Diphenylacetic acid (Cas no. 117-34-0) may have no concern to micro organism toxicity for acute exposure period.

Key value for chemical safety assessment

EC50 for microorganisms:

187.29 mg/L

Additional information

Three studies which includes reliable predicted data and experimental results from authorative database for micro organism toxicity of test chemical 1, 1-Diphenylacetic acid (Cas no. 117-34-0) with relevant read across which is close to target using log Kow as primary descriptor were summarized as follows:

 

First prediction done using QSAR toolbox version.3.3 which indicate the toxicity to micro organism of the substance 1, 1-Diphenylacetic acid (Cas no. 117-34-0) to micro organism Tetrahymena pyriformis is predicted based on the effects observed in a static freshwater system during a 48 hr exposure. The Inhibition growth concentration (IGC50) for the substance 1, 1-Diphenylacetic acid is estimated to be 187.29 mg/L. Based on this value, it can be concluded that the test chemical 1, 1-Diphenylacetic acid (Cas no. 117-34-0) may have no concern to micro organism toxicity for acute exposure period.

 

Above result assist by experimental data of read across 4-Methylbenzoic acid (Cas no. 99-94-5) suggest Inhibition concentration to 50% of test organisms (IGC50) for the substance 4-Methylbenzoic acid (CAS no. 99-94-5) was determine to be 213.42 mg/l on micro organism species Tetrahymena pyriformis (Ciliate) on the basis of effect on Population growth rate in static fresh water..(ECOTOX DATABASE; 2017)

 

And another read across chemical Nicotinic acid (Cas no. 59-67-6) from same data source i.e ECOTOX database; 2017 indicate Inhibition concentration to 50% of test organisms (IGC50) for the substance Nicotinic acid (Cas no. 59-67-6) was determine to be 2792.91 mg/l on micro organism species Tetrahymena pyriformis (Ciliate) on the basis of effect on Population growth rate in static fresh water.

All available studies give the Inhibition concentration to 50% of test organisms (IGC50) is in the range of 187.29 -2792.91 mg/l which indicate the test chemical 1, 1-Diphenylacetic acid (Cas no. 117-34-0) may have no concern to micro organism toxicity for acute exposure period.