4'-cyanoacetophenone

Endpoint summary

Description of key information

Short term toxicity to fish:

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 Danio rerio (previous name: Brachydanio rerio) was predicted for 4'-Cyanoacetophenone (1443-80-7). The LC50 value was estimated to be 182.836 mg/l when 4'-Cyanoacetophenone exposed to Danio rerio (previous name: Brachydanio rerio) for 96 hrs. Based on this value it can be concluded that the substance is considered to not toxic to aquatic environment (fish) as per the criteria mentioned in CLP regulation. 

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, toxicity on Daphnia magna was predicted for 4'-Cyanoacetophenone (1443-80-7). The EC50 value was estimated to be 635.7371 mg/l when 4'-Cyanoacetophenone exposed to Daphnia magna for 48hrs.  Based on this value it can be concluded that the substance is considered to not toxic to aquatic environment as per the criteria mentioned in CLP regulation. 

Toxicity to aquatic algae:

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, toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for 4'-Cyanoacetophenone (1443-80-7). The EC50 value was estimated to be 121.398 mg/l when 4'-Cyanoacetophenone exposed to Pseudokirchneriella subcapitata for 72 hrs.

 

Toxicity to microorganisms:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the eight closest read across substances, toxicity on Tetrahymena pyriformis was predicted for 4'-Cyanoacetophenone (1443-80-7). The IGC50 value was estimated to be 555.035 mg/l when 4'-Cyanoacetophenone exposed to Tetrahymena pyriformis for 48hrs.   

 

 

Additional information

Summarized result of toxicity of 4'-Cyanoacetophenone (1443-80-7) on the growth and other activity of fish, aquatic invertebrates, algae and cyanobacteria and microorganisms by considering the data for target as well as RA chemical which was selected on the basis of structure similarity are as follows: 

 

Short term toxicity to fish:

Based on the various experimental and predicted data for target chemical 4'-Cyanoacetophenone (1443-80-7) studyhave been reviewed to determine the toxic nature of target chemical 4'-Cyanoacetophenone The studies are as mentioned below:

In the first predicted weight of evidence report for the 4'-Cyanoacetophenone (1443-80-7) from SSS (QSAR, 2017) toxicity study was carried out. 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 Danio rerio (previous name: Brachydanio rerio) was predicted for 4'-Cyanoacetophenone (1443-80-7). The LC50 value was estimated to be 182.836 mg/l when 4'-Cyanoacetophenone exposed to Danio rerio (previous name: Brachydanio rerio) for 96 hrs. Based on this value it can be concluded that the substance is considered to not toxic to aquatic environment (fish) as per the criteria mentioned in CLP regulation. 

 

In the second predicted weight of evidence report for the 4'-Cyanoacetophenone (1443-80-7) from EPIsuite, 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 LC 50 value for short term toxicity to fish was predicted. On the basis of EPI suite, ECOSAR version 1.1, the LC 50 value for short term toxicity to fish was predicted to be 597.630 mg/l for 4'-Cyanoacetophenone in 48 hrs. Based on this value it can be concluded that the 4'-Cyanoacetophenone is considered to be not toxic to aquatic environment and cannot be classified as per the criteria mentioned in CLP regulation.

 

Similarly in the third weight of evidence study for the RA chemical Acetophenone (98-86-2) (from HSDB, ECOTOX, Gestis, GSBL, EnviChem, 2017). Study was conducted to determine the effect of chemical 1Phenylethanone (Acetophenone) on the growth of fishes. Test was performed under the static system in which measured concentration was used. Fishes exposed with the chemical for 96hrs of duration. In the study 31 d old fish were use. Based on the mortality rate of fish Pimephalos promelas (Fathead minnow) due to the exposure of chemical 1Phenylethanone for 96hrs, the LC50 was 162 mg/l. Based on the LC50, it can be concluded that the chemical was nontoxic.

 

Thus based on the above data sources for target chemical 4'-Cyanoacetophenone (1443-80-7) from various experimental studies and predicted studies from QSAR, EPIsuite, HSDB, ECOTOX, Gestis, GSBL, EnviChem it was summarized that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.

 

Toxicity to aquatic invertebrates:

Based on the various predicted data for target chemical 4'-Cyanoacetophenone (1443-80-7) and experimental data for read across chemical studyhave been reviewed to determine the toxic nature of target chemical 4'-Cyanoacetophenone the studies are as mentioned below:

 

In the first predicted weight of evidence report for the 4'-Cyanoacetophenone (1443-80-7) from SSS (QSAR, 2017) toxicity study was carried out. 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'-Cyanoacetophenone (1443-80-7). The EC50 value was estimated to be 635.7371 mg/l when 4'-Cyanoacetophenone exposed to Daphnia magna for 48hrs.  Based on this value it can be concluded that the substance is considered to not toxic to aquatic environment as per the criteria mentioned in CLP regulation. 

 

In the second predicted weight of evidence report for the 4'-Cyanoacetophenone (1443-80-7) from EPIsuite, 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 LC 50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of EPI suite, ECOSAR version 1.1, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 315.775 mg/l for 4'-Cyanoacetophenone in 48 hrs. Based on this value it can be concluded that the 4'-Cyanoacetophenone is considered to be not toxic to aquatic environment and cannot be classified as per the criteria mentioned in CLP regulation.

 

Similarly in the third weight of evidence study for the RA chemical (586-37-8) from ABITEC lab, 2016, Determination of the inhibition of the mobility of daphnids was carried out with the substance 1-(3-methoxyphenyl)ethanone according to OECD Guideline 202. The test substance was tested at the concentrations 0, 3, 6, 12, 24, 50, and 100 mg/L. Effects on immobilisation were observed for 48 hours. The median effective concentration (EC50) for the test substance, 1-(3-methoxyphenyl)ethanone, in Daphnia magna was determined to be 21.4 mg/L for immobilisation effects. This value indicates that the substance 1-(3-methoxyphenyl)ethanone is likely to be hazardous to aquatic invertebrates and can be classified as aquatic chronic 3 as per the CLP criteria. But as the chemical 1-(3-methoxyphenyl)ethanone was readily biodegradable in water, so that the chemical was consider as nontoxic and can be consider to be not classified as per the CLP classification criteria.

 

Similarly fourth study was conducted for the read across chemical (100-47-0) from HSDB, ECOTOX, 2017. 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.

 

Similarly fifth weight of evidence study was conducted for the read across chemical (98-86-2) from GSBL, 2017. Study was conducted to determine the toxic effect of chemical 1-phenylethanone on the growth of daphnia magna. Also on tissue concentrations of different, narcotic active contaminants. Test was performed in the static system for 48hrs. Test medium used was US-APHA 1989. Static exposure in closed 20 ml injection vials was used in which 15 daphnia per vial incorporated with 8 replicates per test concentration added. 2 functional controls simultaneously run in the test. Chemical exposure at 23 °C with 16 h light and 8 h dark photoperiod. After the exposure of 48hrs effect concentration was measured. Based on the effect on the buoyancy of daphnia magna due to the exposure of chemical 1-phenylethanone, the EC0 was 528 mg/l.

 

Thus based on the above data sources for target chemical 4'-Cyanoacetophenone (1443-80-7) from various experimental studies and predicted studies from QSAR, ABITEC lab, HSDB, ECOTOX, GSBL, it was summarized that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.

 

Toxicity to aquatic algae:

Based on the various predicted data for target chemical 4'-Cyanoacetophenone (1443-80-7) and experimental data for read across chemical studyhave been reviewed to determine the toxic nature of target chemical 4'-Cyanoacetophenone the studies are as mentioned below:

 

In the first predicted weight of evidence report for the 4'-Cyanoacetophenone (1443-80-7) from SSS (QSAR, 2017) toxicity study was carried out. 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, toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for 4'-Cyanoacetophenone (1443-80-7). The EC50 value was estimated to be 121.398 mg/l when 4'-Cyanoacetophenone exposed to Pseudokirchneriella subcapitata for 72 hrs.

 

In the second predicted weight of evidence report for the 4'-Cyanoacetophenone (1443-80-7) from EPIsuite, Based on the prediction done using theEPI Suite ECOSAR version 1.10, the short term toxicity on green algae was predicted for test substance  4'-Cyanoacetophenone (CAS no:1443 -80 -7). On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance is estimated to be 174.684 mg/l for green algae for 72 hrs duration. Based on this value, it can be concluded that the test chemical   4'-Cyanoacetophenone  can be considered as non-toxic to green algae at environmentally relevant concentrations and can be considered not-classified as per the CLP classification criteria.

 

Similarly in the third weight of evidence study for the RA chemical (586-37-8) from ABITEC lab, 2016, Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance 3-methoxyacetophenone according to OECD Guideline 201. The test substance was dissolved in OECD growth medium and tested at the concentrations 0, 2.2, 11, 25, 55 and 120 mg/L. Effects on the growth rate of the organism were studied. The median effective concentration (ErC50) for the test substance, 3-methoxyacetophenone, in Desmodesmus subspicatus was determined to be 129.3 mg/L. Based on this ErC50 value and after comparing with CLP criteria for aquatic classification of the substance it is concluded that the substance 3-methoxyacetophenone does not exhibittoxicity to aquatic algae (Desmodesmus subspicatus).

 

Thus based on the above data sources for target chemical 4'-Cyanoacetophenone (1443-80-7) from various experimental studies and predicted studies from QSAR, ABITEC lab, HSDB, ECOTOX, GSBL, it was summarized that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.

 

Toxicity to microorganisms:

Based on the various predicted data and experimental data for target chemical 4'-Cyanoacetophenone (1443-80-7) and experimental data for read across chemical studyhave been reviewed to determine the toxic nature of target chemical 4'-Cyanoacetophenone the studies are as mentioned below:

 

In the first predicted weight of evidence report for the 4'-Cyanoacetophenone (1443-80-7) from SSS (QSAR, 2017) toxicity study was carried out. Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the eight closest read across substances, toxicity on Tetrahymena pyriformis was predicted for 4'-Cyanoacetophenone (1443-80-7). The IGC50 value was estimated to be 555.035 mg/l when 4'-Cyanoacetophenone exposed to Tetrahymena pyriformis for 48hrs.   

 

Similarly in the second weight of evidence study for the 4'-Cyanoacetophenone (1443-80-7) from Water Pollution Research Journal of Canada, 1991. The comparatively quick and low cost bioassay with Photobacterium phosphoreum, strain NRRL-B-11177 (Microtox3), occasionally also referred to as Vibrio fischerii, strain NRRL-B-11177 was used to assess the toxicity of 4 acetylbenzonitrile to aquatic bacteria. The luminescent bacterial bioassay requires only a short period of time, i.e. minutes. In terms of testing a broad range of different chemicals with many different modes of action, a somewhat longer assay time, i.e. 30 min, is preferred, mainly to ascertain that potential diffusion problems are eliminated at source. Normally the pT values for a particular chemical rarely vary much with exposure time. The most commonly used operating conditions are 15°C for the EC50tests with exposure times of 5 to 30 min. The pH of the test system can vary in the range of 5< pH <9 without great effect on the luminescence. The Effective Concentration causing 50% mortality of luminescent bacteria Photobacterium phosphereum was determine to be 51.5mg/l after 30 minutes exposure to 4 acetylbenzonitrile. Antibacterial activity of 3-Methoxyacetophenone was observed for microorganism determined by minimum inhibitory concentration using by two-fold dilution method. Hydrophobicity was observed for the bacteria more hydrophobic the bacterial cell, the greater is its affinity to the hydrocarbon, resulting in a transfer of cells from the aqueous suspension to the organic phase, leading to a reduction in the turbidity of the culture in the former. Optical density (OD) was measured at concentrations from 0.0 to 0.2ml. Bacteria were cultured in medium at mid-logarithmic phase and followed the protocol. OD was measured at 400 nm and cell-free buffer served as the blank.A plot was made between OD and different hexadecane concentrations. After experiment it was determined that the Minimum Inhibitory Concentration (MIC) of Bacillus subtilis NCIM 2718 and Salmonella typhi NCIM2501 for 3-Methoxyacetophenone (586-37-8) was determined as 0.0629 mg/l.

 

 

Similarly in the third weight of evidence study for the read across chemical (586-37-8) (From Chemical Biology & Drug Design, 2008). Antibacterial activity of 3-Methoxyacetophenonewas observed for microorganism determined by minimum inhibitory concentration using by two-fold dilution method. Hydrophobicity was observed for the bacteria more hydrophobic the bacterial cell, the greater is its affinity to the hydrocarbon, resulting in a transfer of cells from the aqueous suspension to the organic phase, leading to a reduction in the turbidity of the culture in the former. Optical density (OD) was measured at concentrations from 0.0 to 0.2ml. Bacteria were cultured in medium at mid-logarithmic phase and followed the protocol. OD was measured at 400 nm and cell-free buffer served as the blank. A plot was made between OD and different hexadecane concentrations. After experiment it was determined that the Minimum Inhibitory Concentration (MIC) of Bacillus subtilis NCIM 2718 and Salmonella typhi NCIM2501 for 3-Methoxyacetophenone (586-37-8) was determined as 0.0629 mg/l.