3,4-dicyanoaniline

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Data is from computational model developed by USEPA

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

ECOSAR estimates log Kow values using the US EPA's KOWWIN Program for aquatic toxicity.Toxicity of a chemical was measured on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program based upon the octanol /water partition coefficient (Kow). Data from ECOSAR class,neutral organics was used.

The estimation methods in EPI Suite™ have been developed by government, academic, and private sector researchers over many years and represent some of the best techniques currently available. The intended application domain of EPI Suite is organic chemicals, and inorganic as well as organometallic chemicals generally can be considered outside the domain.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material : 4-aminobenzene-1,2-dicarbonitrile
- Common name : 3,4-dicyanoaniline
- Molecular formula : C8H5N3
- Molecular weight : 143.148 g/mol
- Smiles notation : N#Cc1c(C#N)ccc(N)c1
- InChl : 1S/C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,11H2
- Substance type : Organic
- Physical state : Solid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Daphnia magna

Details on test organisms:

- Common name: Water flea

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

836.536 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality

Remarks on result:

other: Neutral Organics SAR (Baseline toxicity)

Details on results:

The LC50 was 836.536 mg/l.

Validity criteria fulfilled:

not specified

Conclusions:

On the basis of EPI suite, ECOSAR version 1.1, the LC50 value for short term toxicity to aquatic invertebrates for 4-aminobenzene-1,2-dicarbonitrile was predicted to be 836.536 mg/l.

Executive summary:

Based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC50 value for short term toxicity to aquatic invertebrates was predicted.

On the basis of this programe, the LC50 value for short term toxicity to aquatic invertebrates was predicted to be 836.536 mg/l for 4-aminobenzene-1,2-dicarbonitrile in 48 hrs. Based on this value it can be concluded that the substance 4-aminobenzene-1,2-dicarbonitrile is considered to be not toxic to aquatic environment and cannot be classified as per the criteria mentioned in CLP regulation.

Description of key information

Based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this programe, the LC50 value for short term toxicity to aquatic invertebrates was predicted to be 836.536 mg/l for 4-aminobenzene-1,2-dicarbonitrile in 48 hrs. Based on this value it can be concluded that the substance 4-aminobenzene-1,2-dicarbonitrile is considered to be not toxic to aquatic environment and cannot be classified as per the criteria mentioned in CLP regulation.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

836.536 mg/L

Additional information

Following studies include the predicted study for the target chemical and the experimental studies for the structurally similar read across to conclude the toxicity extent 4-aminobenzene-1,2-dicarbonitrile (Cas no: 56765-79-8) towards aquatic invertebrate is summarized as follows:

 

The first study used based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this programe, the LC50 value for short term toxicity to aquatic invertebrates was predicted to be 836.536 mg/l for 4-aminobenzene-1,2-dicarbonitrile in 48 hrs. Based on this value it can be concluded that the substance 4-aminobenzene-1,2-dicarbonitrile is considered to be not toxic to aquatic environment and cannot be classified as per the criteria mentioned in CLP regulation.

 

First predicted study supported by the another weight of evidence study based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on daphnia magna was predicted for 4-aminobenzene-1,2-dicarbonitrile (56765-79-8). Based on the immobility of test organism the EC50 value was estimated to be 154.5653 mg/l when 4-aminobenzene-1,2-dicarbonitrile exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 4-aminobenzene-1,2-dicarbonitrileis considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.   

 

Similarly in the third weight of evidence study for the read across chemical Benzonitrile (100-47-0) from HSDB, and secondary source U.S. Environment protection agency, determination of short term toxicity of Benzonitrile on the growth of aquatic invertebrates. Test was performed in the static system with the total exposure period of 24 hrs. <=24 h old daphnia magna were used in the study. After the exposure of 24hrs LC50 was determine on the basis of intoxication. Based on the intoxication of daphnia magna due to the exposure of chemical benzonitrile for 24hrs, the LC50 was 200 mg/l. Based on the LC50, it can be concluded that the chemical was nontoxic and can be consider to be not classified as per the CLP classification criteria.

 

Further study was carried out on the read across chemical 1,2-Dicyanobenzene (91-15-6) which was structurally as well as functionally similar to the target chemical from authoritative database j-check, 2017. Acute Immobilization Test of 1,2-Dicyanobenzene to Daphnia magna was studied by following the OECD Guideline 202 (Daphnia sp., Acute Immobilisation Test and Reproduction Test). Test conducted in the static system for the total exposure period of 48hrs. Sample analyze by the HPLC. Toxicity measured at the nominal concentration control, 25.0, 45.0, 79.0, 140, 250 mg/L. 100 mL per vessel test solution volume was added, on 5 daphnia magna per vessel (20 per concentration) toxicity was checked. Results after 24-hour exposure i.e. Median immobilization concentration (EiC50) was > 250 mg/L. No observed effect concentration (NOECi) observed at 140 mg/L. Lowest concentration of 100 % inhibition at > 250 mg/L. After 48-hour OF exposure No observed effect concentration at 79.0 mg/L and lowest concentration of 100 % inhibition was at the concentration of > 250 mg/L. Based on the immobility of daphnia magna due to the exposure of chemical 1,2-Dicyanobenzene, the EC50 for 48hrs of exposure was 211 mg/l. Based on the EC50, it can be concluded that the chemical 1,2-Dicyanobenzene was nontoxic and cannot be classified as per CLP classification.

 

Thus based on the predicted data for the target chemical and experimental studies for the read across chemical obtain from various sources (J-check, HSDB, U.S. Environment protection agency, 2017) toxicity on aquatic invertebrates was studied due to the exposure of 4-aminobenzene-1,2-dicarbonitrile (Cas no: 56765-79-8), it was concluded that the chemical  4-aminobenzene-1,2-dicarbonitrile was consider as nontoxic and can be consider to be not classified as toxic to aquatic invertebrates as per CLP classification criteria.