5-methyl-3-phenylisoxazole-4-carbonyl chloride

Endpoint summary

Description of key information

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 seven closest read across substances, toxicity on Daphnia magna was predicted for 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2). The EC50 value was estimated to be 168.204mg/l when 5-methyl-3-phenylisoxazole-4-carbonyl chloride exposed to Daphnia magna for 48hrs.

 

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, the toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for Target substance 5-methyl-3- phenylisoxazole-4-carbonyl chloride (16883-16-2). EC50 value was estimated to be 134.557 mg/l for Species Pseudokirchneriella subcapitata for 72 hrs duration when exposed to 5-methyl-3-phenylisoxazole-4-carbonyl chloride. Based on this value it can be concluded that the substance5-methyl-3-phenylisoxazole-4-carbonyl chloride is considered as nontoxic to aquatic environment as per the criteria mentioned in CLP regulation. 

Additional information

Summarized result of toxicity of 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2) on the growth and other activity of aquatic invertebrates, algae and cyanobacteria by considering the predicted and experimental data for target as well as RA chemical which was selected on the basis of structure similarity are as follows:

 

Toxicity to aquatic invertebrates:

Based on the various experimental data and prediction data for the target chemical as well as RA chemical which was selected on the basis of structure similarity study have been reviewed to determine the toxic nature of 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2) on the mobility of daphnia magna. The studies are as mentioned below:

In the first predicted weight of evidence report for the 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2) 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 seven closest read across substances, toxicity on Daphnia magna was predicted for 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2). The EC50 value was estimated to be 168.204mg/l when 5-methyl-3-phenylisoxazole-4-carbonyl chloride exposed to Daphnia magna for 48hrs.

 

Similarly in the second predicted weight of evidence study 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 this program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 109.828 mg/l for 5-methyl-3- phenylisoxazole -4-carbonyl chloride in 48 hrs. (16883 -16 -2) . Based on this value it can be concluded that the substance 5-methyl-3-phenylisoxazole-4-carbonyl chloride is considered to be not toxic to aquatic environment and cannot be classified as toxic as per the criteria mentioned in CLP regulation.

 

Similarly in the third weight of evidence study for the read across chemical (98-85-1) (from ABITEC lab, 2016), Determination of the inhibition of the mobility of daphnids was carried out with the substance 1-phenylethanol according to OECD Guideline 202. The test substance was tested at the limit concentration 100 mg/L. After the exposure of 48hrs to daphnia magna only 4% Daphnia were immobilised at the end of the test. Based on the mortality of daphnia magna due to the exposure of chemical 1-phenylethanol, the inhibitory concentration was 100 mg/l at which only 4% inhibition was observed. Thus median effective concentration (EC50) for the test substance, 1-phenylethanol, in Daphnia magna was determined to be > 100 mg/L for 50% immobilisation effects. This value indicates that the substance is not likely to be hazardous to aquatic invertebrates as per the CLP criteria.

 

Fourth study conducted for the read across chemical (2E)-but-2-enedioic acid (110-17-8) (J. Water Pollut. Control Fed.52 (8), 1980). Short term toxicity was performed in aquatic invertebrates to determine the ability of wet oxidation to achieve maximum destruction of the material. The acute static toxicity test was performed in Daphnia magna for 48 hrs according to the “Methods for Acute Toxicity Tests with Fish, macro invertebrates and Amphibians.” The test was performed in 154.5 mg/l CaCO3 hardness condition in 7.7 pH and at 22 degree C temperature. After the exposure, the EC 50 value in 48 hrs for aquatic invertebrates for (2E)-but-2-enedioic acid (110-17-8) was determined to be 212 mg/l. Based on the value, the (2E)-but-2-enedioic acid (110-17-8) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

 

 

In the fifth weight of evidence study for the read across chemical (110-16-7) J. Water Pollut. Control Fed 1980. Short term toxicity was performed in aquatic invertebrates to determine the ability of wet oxidation to achieve maximum destruction of the material. The acute static toxicity test was performed in Daphnia magna for 48 hrs according to the “Methods for Acute Toxicity Tests with Fish, macro invertebrates and Amphibians.” The test was performed in 154.5 mg/l CaCO3hardness condition in 7.7 pH and at 22 degree C temperature. After the experiment, the EC 50 value in 48 hrs for aquatic invertebrates for (2Z)-but-2-enedioic acid (110-16-7) was determined to be 316.2 mg/l. Based on the value, the (2Z)-but-2-enedioic acid (110-16-7) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

 

Thus based on the above data sources for target chemical 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2) from various experimental studies and predicted studies from QSAR, ABITEC report, journal of Water Research, 1980, 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 experimental data and prediction data for the target chemical as well as RA chemical which was selected on the basis of structure similarity study have been reviewed to determine the toxic nature of 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2) on the growth of algae. The studies are as mentioned below:

In the first predicted weight of evidence report for the 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2) 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, the toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for Target substance 5-methyl-3- phenylisoxazole-4-carbonyl chloride (16883-16-2). EC50 value was estimated to be 134.557 mg/l for Species Pseudokirchneriella subcapitata for 72 hrs duration when exposed to 5-methyl-3-phenylisoxazole-4-carbonyl chloride. Based on this value it can be concluded that the substance5-methyl-3-phenylisoxazole-4-carbonyl chloride is considered as nontoxic to aquatic environment as per the criteria mentioned in CLP regulation. 

 

Similarly in the second weight of evidence study for the read across chemical (98-85-1) (from ABITEC lab, 2016), Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance 1-phenylethanol according to OECD Guideline 201. The test substance was dissolved in DMSO and tested at the concentrations 0 and 100 mg/L. Effects on the growth rate of the organism were studied. Based on the growth inhibition of green algae Desmodesmus subspicatus, due to the 1-phenylethanol, the IC1.5 was 100 mg/l. Thus median effective concentration (EC50) for the test substance, 1-phenylethanol, in Desmodesmus subspicatus was determined to be > 100 mg/L. This value indicates that the substance is not likely to be hazardous to aquatic algae as per the CLP criteria.

 

Similarly in the third weight of evidence study for the read across chemical (79-10-7), from HSDB and ECOTOX, 2017, Determination of short term toxicity of 2-hydroxyethyl methacrylate on the growth of Chlorococcales (green algae). Test performed by providing the incubation period of 24hrs. Static method was used to observe the effect on Chlorococcales. After the incubation of 24hrs physiological effect was observed which was measured by Assimilation efficiency. Thus based on the physiological effect measured by Assimilation efficiency, the EC50 was 118 mg/l. Thus it was concluded that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.

 

In the fourth weight of evidence study for the read across chemical (110-16-7) from GSBL database 2017, toxicity was studied. Determination of short term toxicity of (2Z)-but-2-enedioic acid to aquatic algae Haematococcus pluvialis carried out for 4 hrs. Test was carried out in the Warburg apparatus and is based on the methods of tubercle. The initial cell count in the test is 80000 cells / ml. based on the effect on cell proliferation and inhibition of oxygen production of algae due to the chemical, the EC50 was 125 mg/l. Thus (2Z)-but-2-enedioic acid was consider as nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.

  

Thus based on the above data sources for target chemical 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2) from various experimental studies and predicted studies from QSAR, ABITEC report, GSBL, HSDB and ECOTOX, it was summarized that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.

 

Thus based on the toxicity on invertebrates and algae, it can be concluded that the chemical 5-methyl-3-phenylisoxazole-4-carbonyl chloride was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.