Octyl acetate

Biodegradation in water: screening tests

Link to relevant study record(s)

Reference

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))

Principles of method if other than guideline:

The data is predicted using the OECD QSAR toolbox version 3.4

GLP compliance:

not specified

Oxygen conditions:

aerobic

Inoculum or test system:

other: Microorganisms

Duration of test (contact time):

28 d

Parameter followed for biodegradation estimation:

other: BOD

Parameter:

other: BOD

Value:

84.9

Sampling time:

28 d

Remarks on result:

other: Other details not known

Details on results:

Test substance undergoes 84.90% degradation by BOD in 28 days.

The prediction was based on dataset comprised from the following descriptors: BOD
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((("a" or "b" or "c" or "d" or "e" )  and ("f" and ( not "g") )  )  and "h" )  and ("i" and "j" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Acetoxy AND Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Carboxylic acid ester by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Carbonyl, aliphatic attach [-C(=O)-] AND Ester, aliphatic attach [-C(=O)O] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Carbonic acid derivative AND Carboxylic acid derivative AND Carboxylic acid ester by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Shiff base formation after aldehyde release AND AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters AND SN1 AND SN1 >> Nucleophilic attack after carbenium ion formation AND SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters AND SN2 AND SN2 >> Acylation AND SN2 >> Acylation >> Specific Acetate Esters AND SN2 >> Nucleophilic substitution at sp3 Carbon atom AND SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.4

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AN2 >> Michael-type addition on alpha, beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered Lactones OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> Polarized Haloalkene Derivatives OR AN2 >> Shiff base formation for aldehydes OR AN2 >> Shiff base formation for aldehydes >> Haloalkane Derivatives with Labile Halogen OR AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated thioketene formation OR AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated thioketene formation >> Haloalkenes with Electron-Withdrawing Groups OR AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated thioketene formation >> Polarized Haloalkene Derivatives OR No alert found OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitro Azoarenes OR Radical >> Radical mechanism via ROS formation (indirect) >> Thiols OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitro Azoarenes OR SN2 >> Acylation involving a leaving group  OR SN2 >> Acylation involving a leaving group  >> Haloalkane Derivatives with Labile Halogen OR SN2 >> Alkylation OR SN2 >> Alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Haloalkenes with Electron-Withdrawing Groups OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polarized Haloalkene Derivatives OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkane Derivatives with Labile Halogen OR SN2 >> Alkylation, ring opening SN2 reaction OR SN2 >> Alkylation, ring opening SN2 reaction >> Four- and Five-Membered Lactones OR SN2 >> SN2 at sp3 and activated sp2 carbon atom OR SN2 >> SN2 at sp3 and activated sp2 carbon atom >> Polarized Haloalkene Derivatives by DNA binding by OASIS v.1.4

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 2) ONLY

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 146 Da

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 180 Da

Validity criteria fulfilled:

not specified

Interpretation of results:

readily biodegradable

Conclusions:

The test chemical Octyl acetate was estimated to be readily biodegradable in water.

Executive summary:

Biodegradability of Geranyl butyrate is predicted using QSAR toolbox version 3.4. Test substance undergoes 84.90% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Octyl acetate was estimated to be readily biodegradable in water.

Description of key information

Biodegradability of Geranyl butyrate (CAS no. 112-14-1) is predicted using QSAR toolbox version 3.4 (SSS QSAR Prediction Model, 2017). Test substance undergoes 84.90% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Octyl acetate was estimated to be readily biodegradable in water.

Key value for chemical safety assessment

Biodegradation in water:

readily biodegradable

Additional information

Predicted data for the test compound Octyl acetate(CAS No. 112-14-1) and the study results for its read across substance were reviewed for the biodegradation end point which are summarized as below:

 

Biodegradability of Geranyl butyrate (CAS no. 112-14-1) was predicted using QSAR toolbox version 3.4 (SSS QSAR Prediction Model, 2017). Test substance undergoes 84.90% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Octyl acetate was estimated to be readily biodegradable in water.

 

Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the test compound Octyl acetate (CAS no. 112 -14 -1) in the presence of mixed populations of environmental microorganisms. 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 Octyl acetate is expected to be readily biodegradable.

 

Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance Butyl carbitol acetate (CAS no. 124-17-4) (J-CHECK, 2016). Concentration of inoculum i.e, sludge used was 30 mg/l and initial substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance was determined to be101, 100 and 98% degradation by BOD, GC and TOC removal in 28 days. Thus, based on percentage degradation, Butyl carbitol acetate was considered to be readily biodegradable in nature.

 

Biodegradation study was conducted for 14 days for evaluating the percentage biodegradability of read across substance Ethyl acetate (CAS no. 141-78-6) (J-CHECK, 2016). Concentration of inoculum i.e, sludge used was 30 mg/l and initial substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance was determined to be 94, 95 and 100% degradation by BOD, TOC removal and GC in 14 days. Thus, based on percentage degradation, Ethyl acetate was considered to be readily biodegradable in nature.

 

Biodegradation study was conducted for 14 days for evaluating the percentage biodegradability of read across substance Methyl cellosolve acetate (CAS no. 110-49-6) (J-CHECK, 2016). Concentration of inoculum i.e, sludge used was 30 mg/l and initial substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance was determined to be 95, 97 and 100% degradation by BOD, TOC removal and HPLC in 14 days. Thus, based on percentage degradation, Methyl cellosolve acetate was considered to be readily biodegradable in nature.

 

Biodegradation study was conducted employing dispersed seed aeration treatment for 10 days for evaluating the percentage biodegradability of read across substance Methyl cellosolve acetate (CAS no. 110-49-6) (HSDB, U. S. National Library of Medicine, 2016).The percentage degradation of read across substance was determined to be 69% by BOD in 10 days. Thus, based on percentage degradation, Methyl cellosolve acetate was considered to be readily biodegradable in water.

 

Biodegradation study was conducted for 5 days for evaluating the percentage biodegradability of read across substance Methyl cellosolve acetate (CAS no. 110-49-6) (A. L. BRIDIE, C. J. M. WOLFF and M. WINTER, 1979). The study was performed according to Standard dilution method (APHA "Standard Methods" No. 219 (1971)), but only deviation is that 0.5 mg/l allythiourea in each test was added to preventnitrification. Seed effluent was obtained from biological sanitary waste treatment plant. Test was carried out at a temperature of 20 ± 1°C. The 500-ml read across solutions were seeded with a filtered 10-ml volume of the effluent from a biological sanitary waste treatment plant. In each series of determinations, duplicate tests were also run on a mixture of glucose and glutamic acid. This is recommended in the APHA method as a means of checking the activity of the inoculum. The percentage degradation of read across substance was determined to be 30% degradation by ThOD in 5 days. Thus, based on percentage degradation, Methyl cellosolve acetate was considered to be readily biodegradable in nature.

On the basis of above results for target and read across substance, it can be concluded that the test substanceOctyl acetatecan be expected to be readily biodegradable in nature.