Geranyl butyrate

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:

73.8

Sampling time:

28 d

Remarks on result:

other: Other details not known

Details on results:

Test substance undergoes 73.8% 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 ( not "i") )  )  and ("j" and ( not "k") )  )  and "l" )  and ("m" and ( not "n") )  )  and ("o" and ( not "p") )  )  and ("q" and "r" )  )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Carboxylic acid ester AND Overlapping groups AND Terpenes 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 No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AN2 OR 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 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes OR AN2 >> Shiff base formation for aldehydes >> Haloalkane Derivatives with Labile Halogen 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 OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitro Azoarenes OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters 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, 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 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.4

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation of Heterocyclic Ring Systems OR Michael addition >> P450 Mediated Activation of Heterocyclic Ring Systems >> Furans OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl benzenes by DNA binding by OECD

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, without OH or NH2 group OR Strong binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Esters AND Vinyl/Allyl Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Acid moiety OR Surfactants-Nonionic by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N by Chemical elements

Domain logical expression index: "q"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 200 Da

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 258 Da

Validity criteria fulfilled:

not specified

Interpretation of results:

readily biodegradable

Conclusions:

The test chemical Geranyl butyrate 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 73.8% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Geranyl butyrate was estimated to be readily biodegradable in water.

Description of key information

Biodegradability of Geranyl butyrate is predicted using QSAR toolbox version 3.4 (SSS QSAR Prediction Model, 2016) .Test substance undergoe 73.8% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Geranyl butyrate was estimated to be readily biodegradable in water.

Key value for chemical safety assessment

Biodegradation in water:

readily biodegradable

Additional information

Various predicted data for the test compoundGeranyl butyrate(CAS No. 106-29-6) and for its read across substance were reviewed for the biodegradation end point which are summarized as below:

Biodegradability of Geranyl butyrate is predicted using QSAR toolbox version 3.4 (SSS QSAR Prediction Model, 2016) .Test substance undergoes 73.8% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Geranyl butyrate was estimated to be readily biodegradable in water.

 

Estimation Programs Interface Suite (EPI suite, 2016) was run to predict the biodegradation potential of the test compound Geranyl butyrate (CAS no. 106 -29 -6) 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 Geranyl butyrate is expected to be readily biodegradable.

 

Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance Isobutyraldehyde trimer (CAS no. 77-68-9) (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 96% by BOD, 94% by TOC removal and 100% by GC in 28 days. Thus, based on percentage degradation, Isobutyraldehyde trimer was considered to be readily biodegradable in nature.

 

Biodegradation study was conducted for 14 days for evaluating the percentage biodegradability of read across substance Dibutyl adipate (CAS no. 105-99-7) (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 90% by BOD and 100% by GC in 14 days. Thus, based on percentage degradation, Dibutyl adipate was considered to be readily biodegradable in nature.

 

Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance Methyl dodecanoate (CAS no. 111-82-0) (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 78% by BOD and 100% by GC in 28 days. The read across substance was partially hydrolyzed in water to form Dodecanoic acid and Methanol. Thus, based on percentage degradation, Methyl dodecanoate was considered to be readily biodegradable in water.

 

Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2-Ethylhexyl butyrate (CAS no. 25415-84-3) (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 100% by both BOD and GC parameter in 28 days. The read across substance was hydrolyzed to form 2-Ethyl-1-hexanol and Butanoic acid in the test solution, and they were degraded. Part of Butanoic acid remained in the aqueous solution of Sodium hydroxide used as the CO2 absorbent. Thus, based percentage degradation, 2 -Ethylhexyl butyrate was considered to be readily biodegradable in water.

 

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