Pentyl formate

Endpoint summary

Description of key information

Hydrolysis

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound Pentyl formate (CAS No. 638 -49 -3). The estimated half-life of Pentyl formate was estimated to be 6.376 days and 15.304 hrs at pH 7.0 and 8.0, respectively (at 25 deg C), indicating that it is slowly hydrolysable.

Biodegradation in water

Biodegradability of Pentyl formate (CAS no. 638 -49 -3) is predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 88.4% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Pentyl formate was estimated to be readily biodegradable in water.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound Pentyl formate (CAS No. 638 -49 -3). If released in to the environment, 40.6% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Pentyl formate in water is estimated to be 8.66 days (208 hrs). The half-life (8.66 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of Pentyl formate in sediment is estimated to be 77.916 days (1870 hrs). Based on this half-life value, it indicates that Pentyl formate is not persistent in sediment.

Biodegradation in soil

The half-life period of Pentyl formate (CAS No. 638 -49 -3) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 41.2% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Pentyl formate in soil is estimated to be 17.33 days (416  hrs). Based on this half-life value of Pentyl formate, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

Bioaccumulation: aquatic/sediment

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) prediction program was used to predict the bioconcentration factor (BCF) of test chemical Pentyl formate (CAS No. 638 -49 -3). The bioconcentration factor (BCF) of Pentyl formate was estimated to be 7.05 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Pentyl formate is not expected to bioaccumulate in the food chain.

Adsorption/desorption

The Soil Adsorption Coefficient i.e Koc value of test substance Pentyl formate (CAS no. 638 -49 -3) was estimated using Adsorption Coefficient module (v12.1.0.50374) program ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) as Koc 255 (log Koc = 2.4 ± 1.0) at pH range 0-14 respectively. This Koc value indicates that the test substance Pentyl formate has a low sorption to soil and therefore have rmoderate migration potential to groundwater.

Additional information

Hydrolysis

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound Pentyl formate (CAS No. 638 -49 -3). The estimated half-life of Pentyl formate was estimated to be 6.376 days and 15.304 hrs at pH 7.0 and 8.0, respectively (at 25 deg C), indicating that it is slowly hydrolysable.

Biodegradation in water

Various predicted data for the target compound Pentyl formate(CAS No. 638-49-3) and various supporting weight of evidence studies for its read across substance were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical,Pentyl formate(CAS No. 638-49-3)was estimated.Test substance undergoes 88.4% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Pentyl formate was estimated to be readily biodegradable in water.

 

In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compoundPentyl formate(CAS No. 638-49-3)in the presence of mixed populations of environmental microorganisms was estimated. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical  Pentyl formate is expected to be readily biodegradable.

 

In a supporting weight of evidence study from peer reviewed journal (Kenneth S. Price et. al, 1974) for the read across chemical 1,3-dimethyl butyl acetate (CAS no. 108-84-9), biodegradation study was conducted for 20 days for evaluating the percentage biodegradability of read across substance1,3-dimethyl butyl acetate. Initial test substance conc. used in the study was 3, 7 and 10 mg/l, respectively. Domestic sewage, non-adapted was used as a test inoculum. The BOD bottles were half filled with aerated dilution water containing the specified minerals and buffer. Small aliquots of the test chemicals were added to these bottles from 0.1% stock solutions yielding conc. of 3, 7 and 10 mg/l. At least two of these concentrations were tested in duplicate. These concentrations gave a potential oxygen demand of 3 to 30 mg/l over the 20 days duration of test. Dissolved oxygen was monitored periodically in the individual bottles through the use of a commercial DO meter filled with an agitated probe. However, an oxygen meter that permitted correction for high salinity water was used for DO determinations where instrumental analysis was performed. The bottles were opened for sampling and DO measurements about five times during the course of the 20 day test. The percentage degradation of substance 1,3-dimethyl butyl acetate was determined to be 11, 22, 52 and 67% degradation in 5, 10, 15 and 20 days, respectively. Thus, based on percentage degradation,1,3-dimethyl butyl acetate was considered to be readily biodegradable in nature.

 

Another biodegradation study was conducted for 14 days for evaluating the percentage biodegradability of read across substance sec-butyl acetate (CAS no. 105 -46 -4) (J-CHECK, 2017). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The test substance formed acetic acid and sec-butanol in the test solution. The percentage degradation of substance sec-butyl acetate was determined to be 86, 94 and 100% by BOD, TOC removal and GC parameter in 14 days. Thus, based on percentage degradation, sec-butyl acetate is considered to be readily biodegradable in nature.

 

For another read across chemical 2-ethylhexyl acetate (CAS no. 103-09-3) from secondary source (OECD SIDS, 2010), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2 -ethylhexyl acetate. The study was performed according to OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test) under aerobic conditions. Municipal wastewater activated sludge was used as a test inoculum for the study. The percentage degradation of substance 2 -ethylhexyl acetate was determined to be 16, 49, 66 and 70% by CO2 evolution parameter in 3, 7, 12 and 28 days, respectively. Thus, based on percentage degradation, 2 -ethylhexyl acetate is considered to be readily biodegradable in nature.

 

On the basis of above results for target chemicalPentyl formate(from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (from peer reviewed journal, authoritative database J-CHECK and secondary source OECD SIDS), it can be concluded that the test substancePentyl formatecan be expected to be readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound Pentyl formate (CAS No. 638 -49 -3). If released in to the environment, 40.6% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Pentyl formate in water is estimated to be 8.66 days (208 hrs). The half-life (8.66 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of Pentyl formate in sediment is estimated to be 77.916 days (1870 hrs). Based on this half-life value, it indicates that Pentyl formate is not persistent in sediment.

Biodegradation in soil

The half-life period of Pentyl formate (CAS No. 638 -49 -3) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 41.2% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Pentyl formate in soil is estimated to be 17.33 days (416  hrs). Based on this half-life value of Pentyl formate, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

On the basis of available information, the test substance Pentyl formate can be considered to be readily biodegradable in nature.

Bioaccumulation: aquatic/sediment

Various predicted data for the target compoundPentyl formate(CAS No. 638-49-3)and the supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using the BCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) the bioconcentration factor (BCF) of Pentyl formate was estimated to be 7.05 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor over the entire pH scale (pH 0 -14) of the test substance Pentyl formate (CAS no. 638 -49 -3) was estimated to be 16.2ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).

 

Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical Pentyl formate (CAS no. 638 -49 -3)(ChemSpider, 2017). The estimated bioconcentration factor (BCF) of Pentyl formate was estimated to be 23.65 at pH 5.5 and 7.4, respectively.

 

Using SciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical Pentyl formate (CAS No. 638 -49 -3), the bioconcentration factor (BCF) of Pentyl formate was estimated to be 16.5 (at 25 deg C).

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the bioaccumulation i.e BCF for test substance Pentyl formate (CAS no. 638 -49 -3) was estimated to be 4.13 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Pentyl formate is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Ethyl formate (CAS no. 109-94-4),the bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Ethyl formate. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 0.23 and a regression derived equation. The BCF (bioaccumulation factor) value of Ethyl formate was determined to be 0.88 dimensionless.

 

Another bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 2 -ethylhexyl acetate (CAS no. 103 -09 -3)(HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 3.74 and a regression derived equation. The BCF (bioaccumulation factor) value of 2 -ethylhexyl acetate was determined to be 400 dimensionless.

 

On the basis of above results for target chemicalPentyl formate(from EPI Suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance from HSDB, it can be concluded that the BCF value of test substancePentyl formateranges from 4.13–23.65 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Pentyl formate is not expected to bioaccumulate in the food chain.

Adsorption/desorption

Various predicted data for the target compoundPentyl formate(CAS No. 638-49-3)and for its read across substance were reviewed for the adsorption end point which are summarized as below:

 

The Soil Adsorption Coefficient i.e Koc value of test substance Pentyl formate (CAS no. 638 -49 -3) was estimated using Adsorption Coefficient module (v12.1.0.50374) program ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) as Koc 255 (log Koc = 2.4 ± 1.0) at pH range 0-14 respectively. This Koc value indicates that the test substance Pentyl formate has a low sorption to soil and therefore have rmoderate migration potential to groundwater.

 

In an another prediction done by usingSciFinder database (American Chemical Society (ACS), 2017), the Soil Adsorption Coefficient i.e Koc value of test substancePentyl formate(CAS No. 638-49-3)was estimated. The soil adsorption coefficient i.e Koc value of Pentyl formate was estimated to be 259 (log Koc = 2.413) (at 25 deg C). This Koc value indicates that the substance Pentyl formate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the adsorption coefficient i.e KOC for test substance Pentyl formate (CAS no. 638 -49 -3) was estimated to be 35.6 L/kg (log Koc = 1.551) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Pentyl formate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

In a supporting weight of evidence study from authoritative database (HSDB) for the read across chemicalsubstance Pentyl acteate (CAS no. 628-63-7),adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical Pentyl acetate. The adsorption coefficient (Koc) value was calculated using a using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of substance Pentyl acetate was determined to be 34 (Log Koc = 1.531). This Koc value indicates that the substance Pentyl acetate has a low sorption tosoil and sediment and therefore have moderate migration potential to ground water.

 

For the read across chemical Hexyl acetate (CAS no. 142-92-7), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical Hexyl acetate (CAS no. 142 -92 -7). The adsorption coefficient (Koc) value was calculated using a using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of substance Hexyl acetate was determined to be 62 (Log Koc = 1.792). This Koc value indicates that the substance Hexyl acetate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

On the basis of above results for target chemicalPentyl formate(from ACD labs, Scifinder and CompTox Chemistry Dashboard, 2017) and for its read across substance from authoritative database HSDB, it can be concluded that the Koc value of test substancePentyl formateranges from 35.6 – 259 indicating that the chemicalPentyl formatehas a low sorption to soil and therefore have a moderate migration potential to groundwater.