3,5-diiodosalicylic acid

Short-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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]: 7.91 mg/L; Estimation for EC50 for CAS 133-91-5

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:

other: OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.1

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

3,5-diiodosalicylic acid

EC Number:

205-124-0

EC Name:

3,5-diiodosalicylic acid

Cas Number:

133-91-5

Molecular formula:

C7H4I2O3

IUPAC Name:

2-hydroxy-3,5-diiodobenzoic acid

Details on test material:

- Name of test material (as cited in study report): 3,5-diiodosalicylic acid
- Substance type: Organic
- Physical state: solid

Sampling and analysis

Analytical monitoring:

not specified

Test solutions

Vehicle:

not specified

Test organisms

Test organisms (species):

Daphnia magna

Study design

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Test conditions

Reference substance (positive control):

not specified

Results and discussion

Effect concentrations

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

7.907 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mobility

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: EC50
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" )  )

Domain logical expression index: "a"

Similarity boundary:Target: C(=O)(O)c1c(O)c(I)cc(I)c1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.1

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Radical OR Radical >> Radical mechanism by ROS formation OR Radical >> Radical mechanism by ROS formation >> Nitro Compounds OR Radical >> Radical mechanism by ROS formation >> Organic Peroxy Compounds OR Radical >> ROS formation after GSH depletion OR Radical >> ROS formation after GSH depletion >> Aromatic and Heterocyclic Primary Amines OR Schiff base fomers OR Schiff base fomers >> Direct acting Schiff base formers OR Schiff base fomers >> Direct acting Schiff base formers >> Specific Acetate Esters OR Schiff base fomers >> Multi-step Shiff base formation OR Schiff base fomers >> Multi-step Shiff base formation >> Haloalkanes Containing Electron-Withdrawing Groups OR SN1 OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Specific Acetate Esters OR SN1 >> Nitrenium ion formation OR SN1 >> Nitrenium ion formation >> Aromatic and Heterocyclic Primary Amines OR SN1 >> Nitrenium ion formation >> Nitro Compounds OR SN2 OR SN2 >> Acylating agents OR SN2 >> Acylating agents >> Specific Acetate Esters OR SN2 >> Direct Acting Epoxides and Related OR SN2 >> Direct Acting Epoxides and Related >> Epoxides, Aziridines OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes Containing Electron-Withdrawing Groups OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Specific Acetate Esters OR SN2 >> SN2 at sulfur atom OR SN2 >> SN2 at sulfur atom >> Sulfonyl Halides by DNA binding by OASIS v.1.1

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O AND Group 17 - Halogens F,Cl,Br,I,At AND Group 17 - Halogens I by Chemical elements

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Group 15 - Metalloids As,Sb OR Group 15 - Nitrogen N OR Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= 3.46

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.64

Applicant's summary and conclusion

Conclusions:

The effect concentration (EC50) value of 3,5-diiodosalicylic acid in aquatic invertebrates (Daphnia magna) in a 48 hr study on mobility effect was found to be 7.907 mg/L.The BCF value of 3,5-diiodosalicylic acid reported was not >= 500 as well as the substance was found to be rapidly degradable. Since the additional criteria mentioned in the CLP regulation related to BCF, biodegradability and Log Kow is not satisfied thus the substance has not been considered for aquatic toxicity classification.

Executive summary:

The effect concentration (EC50) value of 3,5-diiodosalicylic acid in aquatic invertebrates (Daphnia magna) in a 48 hr study on mobility effect was found to be 7.907 mg/L.The BCF value of 3,5-diiodosalicylic acid reported was not >= 500 as well as the substance was found to be rapidly degradable. Since the additional criteria mentioned in the CLP regulation related to BCF, biodegradability and Log Kow is not satisfied thus the substance has not been considered for aquatic toxicity classification.