5-nitrosalicylic acid

Developmental toxicity / teratogenicity

Administrative data

Endpoint:

developmental toxicity

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 data

Title:

Estimation for NOAEL for CAS 96-97-9

Author:

Sustainability Support Services (Europe) AB

Year:

2013

Bibliographic source:

QSAR Toolbox version 3.1

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 414 (Prenatal Developmental Toxicity Study)

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

5-nitrosalicylic acid

EC Number:

202-548-8

EC Name:

5-nitrosalicylic acid

Cas Number:

96-97-9

Molecular formula:

C7H5NO5

IUPAC Name:

5-nitrosalicylic acid

Details on test material:

- Name of test material (as cited in study report): 5-nitrosalicylic acid
- Substance type: Organic
- Physical state: solid

Test animals

Species:

rat

Strain:

Wistar

Administration / exposure

Route of administration:

oral: gavage

Type of inhalation exposure (if applicable):

whole body

Vehicle:

not specified

Analytical verification of doses or concentrations:

not specified

Control animals:

not specified

Results and discussion

Results: maternal animals

Effect levels (maternal animals)

Dose descriptor:

other: not specified

Based on:

not specified

Basis for effect level:

other: not specified

Remarks on result:

other: not specified

Maternal abnormalities

Abnormalities:

not specified

Localisation:

not specified

Description (incidence and severity):

not specified

Results (fetuses)

Effect levels (fetuses)

Dose descriptor:

NOAEL

Effect level:

220.8 mg/kg bw/day

Based on:

test mat.

Sex:

not specified

Basis for effect level:

other: fetotoxicity

Remarks on result:

other: not specified

Fetal abnormalities

Abnormalities:

not specified

Localisation:

other: not specified

Description (incidence and severity):

not specified

Overall developmental toxicity

Developmental effects observed:

not specified

Treatment related:

not specified

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: NOAEL
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((("a" and ("b" and ( not "c") )  )  and ("d" and ( not "e") )  )  and "f" )  and "g" )  and "h" )  and ("i" and "j" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.1

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Carbamates OR Acylation >> Direct acylation involving a leaving group >> N-acylamides 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 >> Michael addition on conjugated systems with electron withdrawing group >> Cyanoalkenes OR SN2 OR SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >> Interchange reaction with sulphur containing compounds >> Thiols and disulfide compounds OR SN2 >> Nucleophilic substitution at Nitrogen atom OR SN2 >> Nucleophilic substitution at Nitrogen atom >> N-halogenated diketones or sulfoxides/sulfones OR SN2 >> Nucleophilic substitution on heterocyclic sulfenamides OR SN2 >> Nucleophilic substitution on heterocyclic sulfenamides >> Heterocyclic sulfenamides OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated halogens OR SNAr >> Nucleophilic aromatic substitution on activated halogens >> Activated haloarenes by Protein binding by OASIS v1.1

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates by Protein binding by OECD

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis

Domain logical expression index: "h"

Similarity boundary:Target: C(=O)(O)c1c(O)ccc(N(=O)=O)c1
Threshold=20%,
Dice(Atom centered fragments)

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.98

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.67

Applicant's summary and conclusion

Conclusions:

The fetotoxicity NOAEL (no observed adverse effect level) of 5-nitrosalicylic acid in rat by oral exposure was observed at a dose concentration of
220.8 mg/kg bw/day.

Executive summary:

The fetotoxicity NOAEL (no observed adverse effect level) of 5-nitrosalicylic acid in rat by oral exposure was observed at a dose concentration of 220.8 mg/kg bw/day