Benzyl 4-hydroxybenzoate

Acute Toxicity: inhalation

Administrative data

Endpoint:

acute toxicity: inhalation

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: Predicted report

Title:

[R]: 23.9 mg/L; Estimation for LC50 for CAS 94-18-8

Author:

Sustainability Support Services (Europe) AB

Year:

2016

Bibliographic source:

OECD QSAR toolbox version 3.3

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

other: Predicted data

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

Test material

Test material information

Constituent 1

Reference substance name:

Benzyl 4-hydroxybenzoate

EC Number:

202-311-9

EC Name:

Benzyl 4-hydroxybenzoate

Cas Number:

94-18-8

Molecular formula:

C14H12O3

IUPAC Name:

benzyl 4-hydroxybenzoate

Details on test material:

- Name of test material (as cited in study report): Benzyl 4-hydroxybenzoate
- Molecular formula: C14-H12-O3
- Molecular weight: 228.2458 g/mol
- Substance type: Organic
- Physical state: Solid
- SMILES:Oc1ccc(C(=O)OCc2ccccc2)cc1

Test animals

Species:

mouse

Strain:

not specified

Sex:

not specified

Details on test animals or test system and environmental conditions:

no data

Administration / exposure

Route of administration:

inhalation

Type of inhalation exposure:

whole body

Vehicle:

air

Details on inhalation exposure:

no data

Analytical verification of test atmosphere concentrations:

not specified

Duration of exposure:

4 h

Concentrations:

no data

No. of animals per sex per dose:

no data

Control animals:

not specified

Details on study design:

no data

Statistics:

no data

Results and discussion

Preliminary study:

no data

Effect levels

Sex:

not specified

Dose descriptor:

LC50

Effect level:

23.912 mg/L air

Based on:

test mat.

Exp. duration:

4 h

Mortality:

no data

Clinical signs:

other: no data

Body weight:

no data

Gross pathology:

no data

Other findings:

no data

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: LC50
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 "k" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) AND Phenols (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aryl OR Benzyl OR Carboxylic acid ester OR Phenol by Organic Functional groups ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aryl OR Benzyl OR Carboxylic acid ester OR Overlapping groups OR Phenol by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] OR Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aromatic Carbon [C] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR Ester, aliphatic attach [-C(=O)O] OR Hydroxy, aromatic attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aromatic compound OR Carbonic acid derivative OR Carboxylic acid derivative OR Carboxylic acid ester OR Hydroxy compound OR Phenol by Organic functional groups, Norbert Haider (checkmol) ONLY

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 SN2 OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines by DNA binding by OASIS v.1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR No alert found by DNA binding by OECD

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.54

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.45

Applicant's summary and conclusion

Interpretation of results:

practically nontoxic

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

Based on the QSAR prediction done for acute toxicity of Benzyl 4-hydroxybenzoate, the LC50 value is estimated to be 23.9119 mg/L air. Thus it can be concluded that Benzyl 4-hydroxybenzoate is not classified as acute toxicity as per criteria of CLP regulation.

Executive summary:

Based on the QSAR prediction done for acute toxicity of Benzyl 4-hydroxybenzoate, the LC50 value is estimated to be 23.9119 mg/L air. Thus it can be concluded that Benzyl 4-hydroxybenzoate is not classified as acute toxicity as per criteria of CLP regulation.