Geranyl butyrate

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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):

Danio rerio (previous name: Brachydanio rerio)

Details on test organisms:

not specified

Test type:

static

Water media type:

freshwater

Total exposure duration:

96 h

Hardness:

no data

Test temperature:

26 deg.C

pH:

no data

Dissolved oxygen:

no data

Salinity:

no data

Nominal and measured concentrations:

no data

Details on test conditions:

no data

Reference substance (positive control):

not specified

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

21.382 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Sublethal observations / clinical signs:

The prediction was based on dataset comprised from the following descriptors: LC50
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(not "j")) ) and "k") and("l" and "m") )

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 of Heterocyclic Ring Systems OR Michael addition >> P450 Mediated Activation of Heterocyclic Ring Systems >> Furans OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated ketones OR Michael addition >> Quinones and Quinone-type Chemicals OR Michael addition >> Quinones and Quinone-type Chemicals >> Quinones OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro by DNA binding by OECD

Domain logical expression index: "h"

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: "i"

Referential boundary:The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "j"

Referential boundary:The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "k"

Similarity boundary:Target: CCCC(=O)OCC=C(C)CCC=C(C)C
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.85

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 5.47

Conclusions:

The predicted data from QSAR model suggests the lethal concentration (LC50) for the Geranyl butyrate was estimated to be 21.381528854 mg/L on fish Danio rerio on the basis of mortality effect.

Executive summary:

The predicted data from QSAR model suggests the lethal concentration (LC50) for the Geranyl butyrate was estimated to be 21.381528854 mg/L on fish Danio rerio on the basis of mortality effect in static freshwater condition. Thus, based on lethal concentration, it can be concluded that the test chemical Geranyl butyrate can be considered as toxic to fish and thus can be classified as aquatic chronic category 3.Since the test chemical is readily biodegradable in nature it can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

Description of key information

The predicted data from QSAR model suggests the lethal concentration (LC50) for the Geranyl butyrate was estimated to be 21.381528854 mg/L on fish Danio rerio on the basis of mortality effect in static freshwater condition. Thus, based on lethal concentration, it can be concluded that the test chemical Geranyl butyrate can be considered as toxic to fish and thus can be classified as aquatic chronic category 3.Since the test chemical is readily biodegradable in nature it can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

21.382 mg/L

Additional information

Predicted model data and experimental study results of short term toxicity to fish for the target chemical Geranyl butyrate (CAS No. 106-29-6) with respective read across were reviewed to summarize the following information:

 

In key study the 96 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 Danio rerio fish in a static fresh water system. The predicted data suggests the lethal concentration (LC50) for the test compound was estimated to be 21.381528854 mg/l on the basis of mortality effect.     

  

Other predicted model (ECOSAR v1.1 model, 2016) for target compound Geranyl butyrate indicate the study which is based on the effects of the test compound on fish in fresh water system. The predicted data suggests the lethal concentration (LC50) was estimated to be 0.145 mg/l on the basis of mortality effect.

 

Thus, based on above predicted lethal concentrations, it can be concluded that test chemical Geranyl butyrate considered as toxic to fish and thus can be classified as aquatic chronic category 1 and 3. Since the chemical Geranyl butyrate is readily biodegradable in nature it is considered as non-toxic to fish and thus cannot be classified as hazardous as per the CLP criteria.

Experimental study (Journal of Hazardous Materials, 1 (1975/77) 303-318; 1977) for read across Butyl acetate (Cas no. 123-86-4) Indicate the short term fish toxicity bioassay the lethal concentration (LC50) of test substance Butyl acetate for saltwater fish species Menidia beryllina was examine. In experiment 0,100,132,180,240 and 320 mg/l concentrations was used with experimental condition 55 mg/L CaCO3 hardness,7.6 to 7.9 pH and 20 deg.C test temp.in static saltwater.During experiment the lethal concentration was observed to be 185 mg/l with exposure period 96 hrs. and on the basis of mortality effects. Thus Based on the lethal concentration it is concluded that the test substance Butyl acetate was non toxic to fish and not consider for the aquatic classification as per the CLP criteria.

Whereas other experimental study for read across chemical Benzyl acetate (Cas no. 140-11-4) indicates short term toxicity study to Cyprinus carpio was carried out for 44 hrs. Test was performed under flow through conditions. After exposure of test animal to different dose conc. i.e, at 68, 130 and 146 mg/l of test chemical benzyl acetate, no effects were observed on the test animal. Thus, the NOEC value was consider to be 146 mg/l respectively. (U.S.Fish.Wildl.Serv., Sp.Sci.Rep.- Fish.No.471, Washington, D.C.: 124 p., 1963)

 

Thus, based on above results, it can be concluded that the target chemical Geranyl butyrate (CAS No. 106-29-6) can be considered as non-toxic to fish and thus cannot be classified as hazardous as per the CLP criteria.