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Environmental fate & pathways

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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

2-hydroxypropyl octadec-9-enoate (CAS No. 1330 -80 -9). The estimated half-life of 2-hydroxypropyl octadec-9-enoate was estimated to be 7.711 yrs and 281.632 days at pH 7 and 8 (at 25ᵒC) respectively, indicating that it is not rapidly hydrolysable.

Biodegradation in water

Biodegradability of 2-hydroxypropyl octadec-9-enoate (CAS no. 1330 -80 -9) is predicted using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor. Test substance undergoes 68.16% degradation by BOD in 28 days (2017). Thus, based on percentage degradation, the test chemical 2-hydroxypropyl octadec-9-enoate 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 

2-hydroxypropyl octadec-9-enoate (CAS No. 1330 -80 -9). If released in to the environment, 23.1% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical 2-hydroxypropyl octadec-9-enoate is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of test chemical 2-hydroxypropyl octadec-9-enoate in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 5% (i.e, reported as 3.29%), indicates that 2-hydroxypropyl octadec-9-enoate is not persistent in sediment.

Biodegradation in soil

The half-life period of 2-hydroxypropyl octadec-9-enoate (CAS No. 1330 -80 -9) 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, 73.5% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 2-hydroxypropyl octadec-9-enoate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of 2-hydroxypropyl octadec-9-enoate, 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 2 -hydroxypropyl octadec-9 -enoate can be considered to be readily biodegradable in nature.

Bioaccumulation: aquatic / sediment

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 2-hydroxypropyl octadec-9-enoate is 2006 L/kg whole body w.w which exceed the bio concentration threshold of 2000. Thus it is concluded that 2-hydroxypropyl octadec-9-enoate is expected to bioaccumulate in the food chain.

Adsorption / desorption

The Soil Adsorption Coefficient i.e Koc value of 2-hydroxypropyl octadec-9-enoate was estimated using EPI suite  KOCWIN Program (v2.00) program as Koc 11620 L/kg(log Koc= 4.06)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-hydroxypropyl octadec-9-enoate has a Strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Additional information

Hydrolysis

Predicted data for the target chemical 2-hydroxypropyl octadec-9-enoate (CAS No. 1330-80-9) and various studies from authoritative database for its read across substance were reviewed for the hydrolysis end point which are summarized as below:

 

For target chemical 2 -hydroxypropyl octadec-9 -enoate (CAS No. 1330 -80 -9), HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 2 -hydroxypropyl octadec-9-enoate. The estimated half-life of 2-hydroxypropyl octadec-9-enoate was estimated to be 7.711 yrs and 281.632 days at pH 7 and 8 (at 25ᵒC) respectively, indicating that it is not rapidly hydrolysable.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2016), the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the read across chemical methyl dodecanoate (CAS no. 111 -82 -0). The second order hydrolysis rate constant was determined to be 0.030L/mol-sec with a corresponding half-lives of 7.3 yrs and 270 days at pH 7 and 8, respectively.

 

In an another weight of evidence study of read across chemical 6 -O-palmitoylascorbic acid (CAS no. 137 -66 -6) from authoritative database (HSDB, 2016), the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the read across chemical 6 -O-palmitoylascorbic acid. The second order hydrolysis rate constant was determined to be 0.0285L/mol-sec with a corresponding half-lives of 7.7 yrs and 280 days at pH 7 and 8, respectively.

 

On the basis of the above results for target chemical 2-hydroxypropyl octadec-9-enoate(from EPI suite, 2017) and for its read across substance (from authoritative database HSDB, 2016), it can be concluded that the chemical 2 -hydroxypropyl octadec-9 -enoate is not hydrolysable.

Biodegradation in water

Variouspredicted datafor the target compound 2 -hydroxypropyl octadec-9 -enoate (CAS No. 1330 -80 -9) and various supporting weight of evidence studies for its read across substances were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor, percentage biodegradability of test chemical 2-hydroxypropyl octadec-9-enoate(CAS No. 1330-80-9)was estimated.Test substance undergoes 68.16% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-hydroxypropyl octadec-9-enoate 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 compound 2-hydroxypropyl octadec-9-enoate(CAS No. 1330-80-9)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 2 -hydroxypropyl octadec-9 -enoate is expected to be readily biodegradable.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical 2,3 -dihydroxypropyl octadec-9 -enoate (CAS no. 111-03-5), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of test substance 2,3 -dihydroxypropyl octadec-9 -enoate. 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 percentage degradation of read across substance was determined to be 67 and 100% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 2,3 -dihydroxypropyl octadec-9 -enoate is considered to be readily biodegradable in nature.

 

Another weight of evidence ofbiodegradation studyfor the read across chemical methyl dodecanoate (CAS no. 111 -82 -0) was conducted for 28 days for evaluating the percentage biodegradability of read across substancemethyl dodecanoate (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 percentage degradation of read across substance was determined to be 78 and 100% by BOD and GC parameter in 28 days. The test substance was partially hydrolyzed in water to form dodecanoic acid and methanol. Thus, based on percentage degradation, methyl dodecanoate is considered to be readily biodegradable in nature.

 

On the basis of above results for target chemical 2-hydroxypropyl octadec-9-enoate (from OECD QSAR toolbox version 3.4 and EPI Suite, 2017) and for its read across substance (from authoritative database J-CHECK, 2017), it can be concluded that the test substance 2 -hydroxypropyl octadec-9 -enoate can 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 

2-hydroxypropyl octadec-9-enoate (CAS No. 1330 -80 -9). If released in to the environment, 23.1% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical 2-hydroxypropyl octadec-9-enoate is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of test chemical 2-hydroxypropyl octadec-9-enoate in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 5% (i.e, reported as 3.29%), indicates that 2-hydroxypropyl octadec-9-enoate is not persistent in sediment.

Biodegradation in soil

The half-life period of 2-hydroxypropyl octadec-9-enoate (CAS No. 1330 -80 -9) 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, 73.5% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 2-hydroxypropyl octadec-9-enoate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of 2-hydroxypropyl octadec-9-enoate, 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 2 -hydroxypropyl octadec-9 -enoate can be considered to be readily biodegradable in nature.

Bioaccumulation: aquatic / sediment

Three results including different predicted data from validated models and experimental data from authorative database for bioaccumulation (BCF) endpoint of target chemical 2-hydroxypropyl octadec-9-enoate (Cas no. 1330-80-9) were summarized as follows:

 

First prediction done using BCFBAF (v3.00) model indicate the estimated bio concentration factor (BCF) for 2-hydroxypropyl octadec-9-enoate is 2006 L/kg wet-wt which exceed the bio concentration threshold of 2000. Thus it is concluded that 2-hydroxypropyl octadec-9-enoate is expected to bioaccumulate in the food chain. 

Other predicted database PBT profiler indicates the Bioaccumulation factor (BCF) for test substance 2-hydroxypropyl octadec-9-enoate was estimated to be 2000 L/kg wet-wt at 25 deg.C. Based on the BCF concentration factor it is concluded that the test chemical 2-hydroxypropyl octadec-9-enoate is bioaccumulative in nature as it equal to the BCF criteria of 2000.

All above predicted results of target supported by experimental data of read across chemical Isopropyl Myristate (Cas no. 110-27-0) which suggest an estimated BCF of 2800 was calculated in fish for isopropyl myristate, using an estimated log Kow of 7.17 and a regression derived equation. This BCF suggests the potential for bioconcentration in aquatic organisms is very high.

 

Thus based on the above information for bioaccumulation endpoint, it can be concluded that the test substance 2-hydroxypropyl octadec-9-enoate (Cas no. 1330-80-9) is expected to be bioaccumulative in aquatic environment.

Adsorption / desorption

Three results including different predicted data from validated models and experimental data from authorative database for adsorption (KOC) endpoint of target chemical 2-hydroxypropyl octadec-9-enoate (Cas no. 1330-80-9) were summarized as follows:

 

First prediction done using EPI suite KOCWIN Program (v2.00) program indicate the estimated adsorption (KOC) for 2-hydroxypropyl octadec-9-enoate is 11620 L/kg(log Koc= 4.06) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-hydroxypropyl octadec-9-enoate has a Strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Other predicted model Chemspider - ACD/PhysChem Suite indicate the soil adsorption coefficient i.e Koc value of test substance 2-hydroxypropyl octadec-9-enoate was estimated to be 277348.34 (log koc: 5.44) at pH 5.5 and pH 7.4 and  temp.25 deg.C this Koc value at different pH indicates that the substance 2-hydroxypropyl octadec-9-enoate has very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Both above predicted results of target supported by experimental data of read across chemical Isopropyl Myristate (Cas no. 110-27-0) which suggest using a structure estimation method based on molecular connectivity indices, the Koc of isopropyl myristate can be estimated to be 1200. This estimated Koc value suggests that isopropyl myristate is expected to be immobile in soil.

Thus based on the above information for adsorption endpoint, it can be concluded that the test substance 2-hydroxypropyl octadec-9-enoate (Cas no. 1330-80-9) is expected to be immobile in soil and sediment compartment.