5-hydroxyisophthalic acid

Toxicity to microorganisms

Administrative data

Endpoint:

toxicity to microorganisms

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:

R: QSAR Toolbox 2.3.0.1132 prediction for IGC50 read across evaluation for 618-83-7

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:

Prediction is done using QSAR Toolbox version 2.3.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

5-hydroxyisophthalic acid

EC Number:

210-565-7

EC Name:

5-hydroxyisophthalic acid

Cas Number:

618-83-7

Molecular formula:

C8H6O5

IUPAC Name:

5-hydroxybenzene-1,3-dicarboxylic acid

Constituent 2

Reference substance name:

5-hydroxyisopthalic acid

IUPAC Name:

5-hydroxyisopthalic acid

Details on test material:

Name of test material: 5-hydroxyisopthalic acid
Molecular formula:C8H6O5
Substance type: Organic

Sampling and analysis

Analytical monitoring:

not specified

Test solutions

Vehicle:

not specified

Test organisms

Test organisms (species):

Tetrahymena pyriformis

Study design

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Results and discussion

Effect concentrations

Duration:

48 h

Dose descriptor:

other: IGC50

Effect conc.:

285.998 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Growth

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: IGC50
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

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

Domain logical expression index: "a"

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

Domain logical expression index: "b"

Similarity boundary:Target: C(=O)(O)c1cc(C(=O)O)cc(O)c1
Threshold=80%,
Dice(Atom pairs)

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Benzoquinones OR MA: Direct Acting Schiff Base Formers OR MA: Polarised Alkenes OR MA: Quinones and Quinone-type Chemicals OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Schiff Base Formers OR Mono-carbonyls OR Polarised alkene - ketones by Protein binding by OECD

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Low (Class I) by Toxic hazard classification by Cramer (original)

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.19

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.43

Applicant's summary and conclusion

Conclusions:

The inhibition growth concentration (IGC50) value of 5-hydroxyisopthalic acid in microorganism (Tetrahymena pyriformis) in a 48 hr study on the basis of effect on growth was estimated to be 285.9983 mg/L.

Executive summary:

The inhibition growth concentration (IGC50) value of 5-hydroxyisopthalic acid in microorganism (Tetrahymena pyriformis) in a 48 hr study on the basis of effect on growth was estimated to be 285.9983 mg/L.