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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Repeated dose toxicity: oral

Currently viewing:

Administrative data

Endpoint:
sub-chronic toxicity: oral
Type of information:
migrated information: read-across based on grouping of substances (category approach)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)

Data source

Reference
Reference Type:
other: Predicted data
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for "Effect LOEL" read across evaluation for 1955-46-0
Author:
Sustainability Support Services (Europe) AB
Year:
2012
Bibliographic source:
QSAR Toolbox version 2.3

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: estimated data
Principles of method if other than guideline:
On the basis of priciples of QSAR the prediction has been done as suggested by ECHA
GLP compliance:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
Methyl 5-nitrohydrogen.isophthalate
EC Number:
217-793-6
EC Name:
Methyl 5-nitrohydrogen.isophthalate
Cas Number:
1955-46-0
Molecular formula:
C9H7NO6
IUPAC Name:
3-(methoxycarbonyl)-5-nitrobenzoic acid
Details on test material:
SMILES:C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1

Test animals

Species:
rat
Strain:
other: no data;Wistar;Sprague-Dawley;F344;Charles River;F344/N;CD;Long-Evans;Albino, not further specified;SD-JCL

Administration / exposure

Route of administration:
oral: feed

Results and discussion

Effect levels

Dose descriptor:
other: "Effect LOEL"
Effect level:
735.11 mg/kg bw/day (nominal)
Based on:
test mat.
Sex:
male/female
Remarks on result:
other: other details not available

Target system / organ toxicity

Critical effects observed:
not specified
System:
other: other details not available
Treatment related:
not specified
Dose response relationship:
not specified
Relevant for humans:
not specified

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "effect LOEL"
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: Out of Domain

(("a" and "b" ) and ("c" and "d" ) )

Domain logical expression index: "a"

Similarity boundary:Target: C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Similarity boundary:Target: C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.55

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.79

Applicant's summary and conclusion

Conclusions:
Repeated dose LOEL effect on rat for methyl 5-nitrohydrogen.isophthalate is found to 735.11 mg/kg/day
Executive summary:

Repeated dose LOEL effect on rat for methyl 5-nitrohydrogen.isophthalate is found to 735.11 mg/kg/day