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Short-term toxicity to fish

Using the EPI Suite ECOSAR version 1.11, the short term toxicity on fish was predicted for test substance Pentyl formate (CAS no.638-49-3) on the basis of effects observed in a static freshwater system. The lethal concentration LC50 value for the substance was estimated to be 147.259 mg/l for fish for 96 hr exposure duration. Based on this lethal value it can be concluded that the substance Pentyl formate (CAS no.638-49-3)can be considered to be non toxic to aquatic environment and thus not classified as per the CLP classification criteria.

Short-term toxicity to aquatic invertebrates

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 Pentyl formate (Cas no. 638-49-3). Effect concentration i.e EC50 value was estimated to be 197.17 mg/l for Daphnia magna for 48 hrs duration. Based on the effect value, Pentyl formate (Cas no. 638-49-3) was likely to be 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

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 Pentyl formate (CAS no. 638-49-3). EC50 value was estimated to be 111.61 mg/l for Pseudokirchneriella subcapitata for 72 h duration. Based on this value it can be concluded that the substance Pentyl formate (CAS no. 638-49-3) is considered to be non toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.

Toxicity to microorganisms

Quantitative structure – activity relationships were developed for the toxicity of 56 aliphatic esters including test chemical Pentyl formate to the protozoan ciliate Tetrahymena pyriformis. The toxicity was measured as A=Log(1/IGC50), where IGC50 is the concentration which inhibits a 50% growth of T. pyriformis by using Van der Waals (VdW) ovality as shape molecular descriptor.

The uncertainty in the model was quantified by standard error (s), and the reliability by the F (Fisher) and t (Student) statistics. The t-test was used to determine the 95% confidence limits of the QSAR models.

According to QSAR model calculation using Van der Waals (VdW) ovality as shape molecular descriptor approch The inhibitory growth concentration, IGC50 of test species Tetrahymena pyriformis by chemical n-amyl formate (Cas no.638-49-3) was calculated to be 1.1615 mg/l (1/log IGC50= -1.96).

Additional information

Short-term toxicity to fish

Three studies including predicted data from validated tools and experimental result from peer reviewed journal for short term fish endpoint of test chemical Pentyl formate (Cas no. 638-49-3) with relevant read across which is structurally similar to target were summarised as follows:

First study from EPI Suite ECOSAR version 1.11 which indicate the short term toxicity on fish was predicted for test substance Pentyl formate (Cas no. 638-49-3) on the basis of effects observed in a static freshwater system. The lethal concentration LC50 value for the substance was estimated to be 147.259 mg/l for fish for 96 hr exposure duration.

Another prediction from Danish QSAR database for target indicate the 96 hrs LC50 value of test substance Pentyl formate on Fathead minnow was estimated by three different models i.e, Battery, Leadscope and SciQSAR used within Danish QSAR database. Based on mortality, the 96 hrs LC50 value was predicted to be 70.13 mg/l. Based on this lethal value, it can be concluded that the test chemical Pentyl formate (Cas no.638 -49 -3) was considered to be toxic to fish but as it was readily biodegradable hence, Pentyl formate was considered to not classified as per the CLP regulation. 

Above both prediction results of target assist by read across chemical Butyl Acetate (Cas no. 123-86-4) which suggest in short term fish toxicity bioassay the lethal concentration (LC50) of test substance Butyl acetate for saltwater fish species Menidia beryllina was examine. In experiment 0,100,132,180,240 and 320 mg/l concentrations was used with experimental condition 55 mg/L CaCO3 hardness, 7.6 to 7.9 pH and 20 deg.C test temp.in static saltwater. During experiment the lethal concentration was observed to be 185 mg/l with exposure period 96 hrs. and on the basis of mortality effects.

Thus based on the both predicted lethal concentrations of target which is in the range 70.13 mg/l to 147.259 mg/l of target give the conclusion that the test chemical Pentyl formate (Cas no. 638-49-3) can be considered as toxic to aquatic environment as per Danish QSAR database , Since the chemical is readily biodegradable in nature, chemical Pentyl formate can be considered as non-toxic to fish at environmentally relevant concentrations this aquatic classification of target supported by read across chemical with lethal value (LC50) 185 mg/l and thus overall chemical Pentyl formate (Cas no. 638-49-3) considered to be not-classified as per the CLP classification criteria.

Short-term toxicity to aquatic invertebrates

Five studies including predicted data from validated tools and experimental data from authorative database for short term aquatic invertebrate’s endpoint of test chemical Pentyl formate (Cas no. 638-49-3) with relevant read across which is close to target by structure were summarised as follows:

 

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 Pentyl formate (Cas no. 638-49-3) and the Effect concentration i.e EC50 value was estimated to be 197.17 mg/l for Daphnia magna for 48 hrs duration.

From Advanced Chemistry Development (ACD/Labs) Software (v5.0.0.184) © 2010-2017 ACD/Labs prediction the LC50 value for daphnia magna was predicted to be 400 mg/l. The value is supported by estimated Reliability Index (RI)

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 LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 82.011 mg/l for Pentyl formate in 48 hrs.

Above all predicted results assist by another model Danish (Q)SAR which indicate the 48 hours EC50 was estimated to be 63.10 mg/l on Daphnia Magna for substance Pentyl formate with immobilization effects.

Last study from peer reviewed journal J. Water Pollut. Control Fed.46(1): 63-77 for read across Butyl Acetate (Cas no. 123-86-4) indicate toxicity bioassay was performed on Artemia salina (Brine Shrimp) for 24 Hour(s). Test conducted at 24.5 deg.C temperature and water was aerated until hatching was complete; aeration then was stopped to permit the unhatched eggs to settle out. Biomass loading rate was 30 to 50 shrimp/ml.During experiment 100, 180, 320, 560, 1000 mg/l dose concentrations was used. And the median lethal concentration (LC50) for chemical Butyl Acetate (Cas no.123-86-4) on test species Artemia salina was observed to be 150 mg/l. Thus observed lethal concentration (LC50) for chemical Butyl Acetate (Cas no.123-86-4) indicate the chemical non toxic to aquatic invertebrates in acute exposure.

Thus based on the all predicted lethal concentrations of target which is in the range 63.10 mg/l to 400 mg/l of target give the conclusion that the test chemical Pentyl formate (Cas no. 638-49-3) can be considered as toxic to aquatic environment as per ECOSAR and Danish QSAR database , Since the chemical is readily biodegradable in nature, chemical Pentyl formate can be considered as non-toxic to invertebrates (Daphnia magna and Artemia salina (Brine Shrimp)) at environmentally relevant concentrations this aquatic classification of target supported by read across chemical with lethal value (LC50) 150 mg/l and thus overall chemical Pentyl formate (Cas no. 638-49-3) considered to be not-classified as per the CLP classification criteria.

Toxicity to aquatic algae and cyanobacteria

Four studies including predicted data from validated tools and experimental data from authorative database for toxicity to aquatic algae endpoint of test chemical Pentyl formate (Cas no. 638-49-3) with relevant read across which is close to target by structure were summarised as follows:

 

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 Pentyl formate (Cas no. 638-49-3).The EC50 value was estimated to be 111.61mg/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 on the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance is estimated to be 56.39 mg/l for green algae for 96 h duration.

 

Also prediction for target by Danish QSAR database indicate using the three different models i.e, Battery, Leadscope and SciQSAR within Danish QSAR database, the short term toxicity on green algae was predicted for test substance Pentyl formate (Cas no. 638-49-3). The average EC50 value was given by the third model i.e, Battery model. On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance Pentyl formate is estimated to be 26.21 mg/l for Pseudokirchneriella subcapitata during 72 hr exposure duration. 

 

Last study from experimental data of read across chemical Butyl acetate (Cas no. 123-86-4) from ECOTOX authoritative database, 2017 indicate short term toxicity to green algae species Chlorococcales (Green Algae Order) study was carried out for 24 hrs. The study was based on the effects of the test compound Butyl acetate (CAS no. 1306 -38 -3) on Chlorococcales sp. in a static fresh water system. Based on effect on Physiology (Assimilation efficiency) of the test organism Anabaena sp. the 24 hr EC50 value was observed to be 1200 mg/l.

Thus based on the all predicted effect concentrations of target which is in the range 26.21 mg/l to 111.61mg/l of target give the conclusion that the test chemical Pentyl formate (Cas no. 638-49-3) can be considered as toxic to aquatic environment as per ECOSAR and Danish QSAR database , Since the chemical is readily biodegradable in nature, chemical Pentyl formate can be considered as non-toxic to algae at environmentally relevant concentrations this aquatic classification of target supported by read across chemical with effect value (LC50) 1200 mg/l and thus overall chemical Pentyl formate (Cas no. 638-49-3) considered to be not-classified as per the CLP classification criteria.

Toxicity to microorganisms

Four studies including experimental data from reliable journal source for toxicity to micro organism endpoint of test chemical Pentyl formate (Cas no. 638-49-3) with relevant read across which is structurally similar to target were summarised as follows:

 

First study from journal Farmacia (Bucharest, Romania) (2013), 61(4), 670-684 suggest quantitative structure – activity relationships were developed for the toxicity of 56 aliphatic esters including test chemical Pentyl formate to the protozoan ciliate Tetrahymena pyriformis. The toxicity was measured as A=Log(1/IGC50), where IGC50 is the concentration which inhibits a 50% growth of T. pyriformis by using Van der Waals (VdW) ovality as shape molecular descriptor. The uncertainty in the model was quantified by standard error (s), and the reliability by the F (Fisher) and t (Student) statistics. The t-test was used to determine the 95% confidence limits of the QSAR models.According to QSAR model calculation using Van der Waals (VdW) ovality as shape molecular descriptor approch The inhibitory growth concentration, IGC50 of test species Tetrahymena pyriformis by chemical n-amyl formate (Cas no.638-49-3) was calculated to be 1.1615 mg/l (1/log IGC50= -1.96).

And another journal FARMACIA, 2009, Vol. 57, 5;549-561 for target indicate the toxicity was measured as A=Log(1/IGC50), where IGC50 is the concentration which inhibits a 50% growth of T. pyriformis by using Van der Waals (VdW) measures of molecular compressibility. According to QSAR model calculation using Van der Waals (VdW) measures of molecular compressibility approach the inhibitory growth concentration, IGC50 of test species Tetrahymena pyriformis by chemical n-amyl formate (Cas no.638-49-3) was calculated to be 6.13 mg/l (1/log IGC50= -0.7826).

Whereas read across chemical Hexyl formate (Cas no. 629-33-4) suggest the inhibitory growth concentration, IGC50 of test species Tetrahymena pyriformis by chemical n-hexyl formate (Cas no.629-33-4) was calculated to be 880 mg/l (1/log IGC50= -8.17) ( Farmacia (Bucharest, Romania) (2013), 61(4), 670-684)

And from another source FARMACIA, 2009, Vol. 57, 5;549-561 same read across i.e Hexyl formate (Cas no. 629-33-4) indicate the inhibitory growth concentration, IGC50 of test species Tetrahymena pyriformis by chemical n-hexyl formate (Cas no.629-33-4) was calculated to be 880 mg/l (1/log IGC50= -8.17).

Thus based on the all available studies concluded that the test chemical Pentyl formate (Cas no. 638-49-3) may have concern for micro organism toxicity.