5-hydroxyisophthalic acid

Toxicity to aquatic algae and cyanobacteria

Administrative data

Endpoint:

toxicity to aquatic algae and cyanobacteria

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 EC50 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):

Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)

Study design

Test type:

flow-through

Water media type:

freshwater

Total exposure duration:

72 h

Results and discussion

Effect concentrations

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

179.299 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: EC50
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

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

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"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acid anhydride OR Activated alkyl esters OR Activated alkyl or aryl esters OR Activated haloarenes OR alpha,beta-carbonyl compounds with polarized double bonds OR alpha-activated benzyls OR Carbamates OR Epoxides, Aziridines and Sulfuranes OR MA: Direct acylation involving a leaving group OR MA: Ester aminolysis or thiolysis OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Nucleophilic substitution on benzylic carbon atom OR MA: Ring opening SN2 reaction OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR N-acylamides OR Phosphates OR Sulphonyl halides OR Thiophosphates by Protein binding by OASIS

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.07

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of Water Solubility which is >= 2.69E003 mg/L

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of Water Solubility which is <= 4.11E004 mg/L

Applicant's summary and conclusion

Conclusions:

The effective concentration (EC50) value of 5-hydroxyisopthalic acid in algae Pseudokirchneriella subcapitata in a 72 hr study on growth effect was estimated to be 179.2994 mg/L..Thus considering CLP Criteria for aquatic classification of the substance , it is concluded that 5-hydroxyisopthalic acid shall not exhibit short term toxicity to green algae Pseudokirchneriella subcapitata.

Executive summary:

The effective concentration (EC50) value of 5-hydroxyisopthalic acid in algae Pseudokirchneriella subcapitata in a 72 hr study on growth effect was estimated to be 179.2994 mg/L..Thus considering CLP Criteria for aquatic classification of the substance , it is concluded that 5-hydroxyisopthalic acid shall not exhibit short term toxicity to green algae Pseudokirchneriella subcapitata