Geranyl butyrate

Toxicity to microorganisms

Link to relevant study record(s)

Reference

Endpoint:

activated sludge respiration inhibition testing

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: Prediction is done using QSAR Toolbox version 3.4

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.4

GLP compliance:

no

Specific details on test material used for the study:

- Name of test material (as cited in study report): Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
- Molecular formula (if other than submission substance): C14H24O2
- Molecular weight (if other than submission substance): 224.342 g/mol
- Smiles notation (if other than submission substance): CCCC(=O)OCC=C(C)CCC=C(C)C
- InChI: 1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+
- Substance type: Organic
- Physical state:liquid

Analytical monitoring:

not specified

Details on sampling:

not specified

Vehicle:

not specified

Details on test solutions:

not specified

Test organisms (species):

Tetrahymena pyriformis

Details on inoculum:

not specified

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Post exposure observation period:

not specified

Hardness:

no data

Test temperature:

26 deg.C

pH:

no data

Dissolved oxygen:

no data

Salinity:

no data

Conductivity:

no data

Nominal and measured concentrations:

no data

Details on test conditions:

not specified

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

other: IGC50

Effect conc.:

2.338 mg/L

Nominal / measured:

not specified

Conc. based on:

not specified

Basis for effect:

growth inhibition

Details on results:

not specified

Results with reference substance (positive control):

not specified

Reported statistics and error estimates:

not specified

The prediction was based on dataset comprised from the following descriptors: IGC50
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 (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 OECD

Domain logical expression index: "g"

Referential boundary:The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR SN1 OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Secondary aromatic amine OR SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD

Domain logical expression index: "h"

Referential boundary:The target chemical should be classified as Not bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= 5.15

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= 5.93

Validity criteria fulfilled:

not specified

Conclusions:

The predicted data from QSAR Toolbox version 3.4 suggests the Inhibition growth concentration (IGC50) for the substance Geranyl butyrate (CAS no.106-29-6) was estimated to be 2.33820653 mg/l on micro organism Tetrahymena pyriformis on the basis of growth inhibition effect in static fresh water.

Executive summary:

The predicted data from QSAR Toolbox version 3.4 suggests the Inhibition growth concentration (IGC50) for the substance Geranyl butyrate (CAS no.106-29-6) was estimated to be 2.33820653 mg/l on micro organism Tetrahymena pyriformis on the basis of growth inhibition effect in static fresh water.Since the test chemical is readily biodegradable in nature it can be considered as the test substance Geranyl butyrate has no concern for aquatic toxicity.

Description of key information

The predicted data from QSAR Toolbox version 3.4 suggests the Inhibition growth concentration (IGC50) for the substance Geranyl butyrate (CAS no.106-29-6) was estimated to be 2.33820653 mg/l on micro organism Tetrahymena pyriformis on the basis of growth inhibition effect in static fresh water.Since the test chemical is readily biodegradable in nature it can be considered as the test substance Geranyl butyrate has no concern for aquatic toxicity.

Key value for chemical safety assessment

EC50 for microorganisms:

2.33 mg/L

Additional information

Predicted model data and Experimental study result of toxicity to micro organism for the target chemical Geranyl butyrate (CAS no.106-29-6) were reviewed to summarize the following information:

From predicted model the 48 hrs aquatic toxicity study was predicted to assess toxic effects of the test compound Geranyl butyrate (CAS no.106-29-6) and the result were predicted (SSS QSAR Prediction model, 2016). The study was based on the effects of the test compound on Tetrahymena pyriformis micro organism in a static fresh water system. The predicted data suggests the Inhibition growth concentration (IGC50) for the test compound was estimated to be 2.33820653 mg/l on the basis of growth inhibition effect. Since the test chemical is readily biodegradable in nature it can be considered as the test substance Geranyl butyrate has no concern for aquatic toxicity.     

And read across Butyl acetate (Cas no. 123-86-4) in experimental study indicate that the toxicity study for micro organism Uronema parduczi (Ciliate) was conduct for exposure period 20 hrs. the effect concentration was observed to be 574 mg/l on the basis of population effect. (ECOTOX database; 2016)

 Thus based on the above available studies it is concluded that the test substance Geranyl butyrate (CAS no.106-29-6) have no concern for micro organism toxicity.