2-(3-hydroxypropyl)-6-[(3-hydroxypropyl)amino]-1H-benz[de]isoquinoline-1,3(2H)-dione

Endpoint summary

Description of key information

Short-term toxicity to fish

Based on the EPI Suite ECOSAR version 1.10 prediction model, the 96 hours LC50 was estimated to be 1207.307 mg/l on Fish for substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (CAS no.52821-24-6) on the basis of mortality effects.

Short-term toxicity to aquatic invertebrates

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, the short term toxicity on aquatic invertebrate was predicted for 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione. Effect concentration i.e EC50 value was estimated to be 205.90 mg/l for Daphnia magna for 48 hrs duration. Based on the effect value, 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (Cas no. 52821-24-6) was non toxic to aquatic invertebrates, hence it can be considered to be not classified  as per the CLP classification criteria for aquatic environment.

Toxicity to aquatic algae and cyanobacteria

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione. EC50 value was estimated to be 230.08 mg/l for Pseudokirchneriella subcapitata for 72 h duration. This effect value indicating that the substance substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (CAS no. 52821-24-6) does not pose a significant hazard to algae and thus consider to be not classifies as per the CLP classification criteria.

Additional information

Short-term toxicity to fish

Using the EPI Suite ECOSAR version 1.11, the short term toxicity on fish was predicted for test substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (CAS no.52821-24-6) on the basis of effects observed in a static freshwater system. The lethal concentration LC50 value for the substance was estimated to be 1207.307 mg/l for fish for 96 hr exposure duration. Based on this lethal value it can be concluded that the substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (CAS no.52821-24-6)can be considered to be non toxic to aquatic environment and thus it become not classified as per the CLP classification criteria.

Short-term toxicity to aquatic invertebrates

Four studies including predicted data from validated tools and experimental data from authorative database for short term aquatic invertebrate’s endpoint of test chemical 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (Cas no. 52821-24-6) with relevant read across which is close to target using log Kow as primary descriptor were summarised as follows:

 

First data from prediction using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, which indicate the short term toxicity on aquatic invertebrates was predicted for 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (Cas no. 52821-24-6) and the Effect concentration i.e EC50 value was estimated to be 205.90 mg/l for Daphnia magna for 48 hrs duration.

 

Similarly prediction 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 suggest the LC50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of EPI suite, ECOSAR version 1.1, the LC50 value for short term toxicity to aquatic invertebrates was predicted to be 641.146 mg/l for 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione in 48 hrs.

 

Above both predicted results of target assist by experimental result of read across chemical methyl (2S)-2-[N-(2,6-dimethylphenyl)-2-methoxyacetamido]propanoate i.e Mefenoxam (Cas no. 70630-17-0) authorative database i.e ECOTOX database indicate Short term toxicity to aquatic invertebrates was performed in Daphnia magna (Water Flea) for 48 hrs with <24 hrs age.Test in fresh water media with static condition. During the experiment, the EC50 value for methyl (2S)-2-[N-(2,6-dimethylphenyl)-2-methoxyacetamido]propanoate i.e Mefenoxam (Cas no. 70630-17-0) was determined to be 113 mg/l on the basis of mobility. 

Again from ECOTOX database for another read across methyl (2S)-2-[N-(2,6-dimethylphenyl)-2-methoxyacetamido]propanoate (Cas no. 57837-19-1) indicate Short term toxicity to aquatic invertebrates was performed in Daphnia magna (Water Flea) for 48 hrs with <24 hrs age.Test in fresh water media with static condition. During the experiment, the EC50 value for methyl (2S)-2-[N-(2,6-dimethylphenyl)-2-methoxyacetamido]propanoate (Cas no. 57837-19-1) was determined to be 121 mg/l on the basis of mobility. 

Thus based on the all available effect and lethal concentrations which is in the range of 113 mg/l to 641.146 mg/l for target and read across chemicals gives the conclusion that test substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (Cas no. 52821-24-6) was likely to be non toxic to aquatic invertebrates as it not exceed the classification criteria, hence it can be considered to be not classified as per the CLP regulation.

Toxicity to aquatic algae and cyanobacteria

Three studies including predicted data from validated tool and experimental data from secondary source for toxicity to aquatic algae endpoint of test chemical 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (Cas no. 52821-24-6) with relevant read across which is close to target using log Kow as primary descriptor were summarised as follows:

 

First data from prediction using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, which indicate the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (Cas no. 52821-24-6).The EC50 value was estimated to be 230.08 mg/l for Pseudokirchneriella subcapitata for 72 h duration. 

Similarly prediction 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 suggest the LC50 value for short term toxicity to aquatic algae was predicted. On the basis of EPI suite, ECOSAR version 1.1, the LC50 value for toxicity to algae was predicted to be 362.161 mg/l for 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione in 96 hrs.

Above predicted results for target assist by experimental data of read across chemical 1H Imidazole (Cas no. 1739-84-0) from authorative database Kemikaali, the Finnish Environment Institute (SYKE);2017 indicate toxicity to green algae study was carried out .The study was based on the lethal effects of the test compound 1,3-benzothiazole (Cas no.1739-84-0)on green algae. Based on lethal effects the LC50 value was observed to be 1000 mg/l.

Thus based on the various effects from all above studies give the conclusion that test substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (Cas no. 52821-24-6) was likely to be non toxic to aquatic algae as it not exceed the classification criteria of aquatic toxicity as per the CLP regulation.