2-hydroxynaphthalene-1-carbaldehyde [(2-hydroxy-1-naphthyl)methylene]hydrazone

Acute Toxicity: dermal

Administrative data

Endpoint:

acute toxicity: dermal

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data is of Klimish 2 and from QSAR toolbox version 3.3

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: Predicted data

Title:

[R]: 4.25E3 mg/kg; Estimation for LD50 for CAS 2387-03-3

Author:

Sustainability Support Services (Europe) AB

Year:

2016

Bibliographic source:

SSS QSAR Prediction Team

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

other: as mention below

Principles of method if other than guideline:

The prediction is using QSAR toolbox version 3.3 with log Kow as the primary discriptor

GLP compliance:

not specified

Test type:

other: Estimated method

Test material

Test material information

Constituent 1

Reference substance name:

2-hydroxynaphthalene-1-carbaldehyde [(2-hydroxy-1-naphthyl)methylene]hydrazone

EC Number:

219-210-0

EC Name:

2-hydroxynaphthalene-1-carbaldehyde [(2-hydroxy-1-naphthyl)methylene]hydrazone

Cas Number:

2387-03-3

Molecular formula:

C22H16N2O2

IUPAC Name:

1,1'-(hydrazine-1,2-diylidenedimethylylidene)di(2-naphthol)

Details on test material:

- Name of test material (as cited in study report): 2-hydroxynaphthalene-1-carbaldehyde [(2-hydroxy-1-naphthyl)methylene]hydrazone- Molecular formula (if other than submission substance): C22H16N2O2- Molecular weight (if other than submission substance): 340.37 g/mol- Substance type: Organic- SMILES:Oc1ccc2ccccc2c1C=NN=Cc1c2ccccc2ccc1O

Test animals

Species:

rat

Strain:

Fischer 344

Sex:

male/female

Administration / exposure

Type of coverage:

not specified

Vehicle:

not specified

Duration of exposure:

24 hours

Doses:

no data available

No. of animals per sex per dose:

Five animals per sex

Control animals:

not specified

Results and discussion

Effect levels

Sex:

male/female

Dose descriptor:

LD50

Effect level:

4 247.018 mg/kg bw

Based on:

test mat.

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: LD50
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 "j" )  and ("k" and ( not "l") )  )  and ("m" and "n" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Hydrazines and Related Compounds by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aryl AND Fused carbocyclic aromatic AND Naphtalene AND Phenol by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Fused carbocyclic aromatic AND Overlapping groups AND Phenol by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] AND Aromatic Carbon [C] AND Hydrazine [>N-N<] AND Hydroxy, aromatic attach [-OH] AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aromatic compound AND Hydroxy compound AND Phenol by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acylation 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 Michael Addition OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-Carbonyl compounds with polarized double bonds  OR Michael Addition >> Quinoide type compounds OR Michael Addition >> Quinoide type compounds >> Quinone methide(s)/imines; Quinoide oxime structure; Nitroquinones, Naphthoquinone(s)/imines  OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds OR SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds >> Activated aryl and heteroaryl compounds by Protein binding by OASIS v1.3

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (original) ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aromatic compound AND Hydroxy compound AND Phenol by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Alkylarylether OR Amine OR Anion OR Aryl bromide OR Aryl chloride OR Aryl halide OR Azo compound OR Carbonic acid derivative OR Carbonyl compound OR Carboxylic acid OR Carboxylic acid derivative OR Carboxylic acid ester OR Carboxylic acid salt OR Cation OR CO2 derivative (general) OR Dialkylether OR Ether OR Halogen derivative OR Heterocyclic compound OR Hydrazine derivative OR Ketone OR Nitro compound OR Primary amine OR Primary aromatic amine OR Sulfonic acid derivative OR Sulfuric acid derivative OR Tertiary amine OR Tertiary mixed amine OR Thioether by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= 6.25

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= 8.99

Applicant's summary and conclusion

Interpretation of results:

not classified

Remarks:

Migrated informationCriteria used for interpretation of results: EU

Conclusions:

The acute median lethal dose (LD50) value for 2-hydroxynaphthalene-1-carbaldehyde [(2-hydroxy-1-naphthyl)methylene]hydrazone in F344 rats is estimated to be 4247 mg/kg bw.

Executive summary:

The acute median lethal dose (LD50) of 2-hydroxynaphthalene-1-carbaldehyde [(2-hydroxy-1-naphthyl)methylene]hydrazone by dermal route was estimated using QSAR Toolbox 3.3.

The LD50 value for 2-hydroxynaphthalene-1-carbaldehyde [(2-hydroxy-1-naphthyl)methylene]hydrazone in F344 rats is estimated to be 4247 mg/kg bw by dermal route of exposure.