Geranyl propionate

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

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:

Data is from OECD QSAR toolbox version 3.4 and the QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

Prediction was done using the OECD QSAR toolbox version 3.4.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (IUPAC name): (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate
- Common name: Geranyl propionate
- Molecular formula: C13H22O2
- Molecular weight: 210. 3148 g/mol
- Smiles notation: CCC(=O)OC\C=C(/C)\CCC=C(C)C
- InChl: 1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+
- Substance type: Organic
- Physical state: Liquid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Daphnia magna

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Hardness:

14.7 ° dH

Test temperature:

19.8 to 20.3 °C

pH:

7.6 to 7.8

Dissolved oxygen:

7.4 to 9.3 mg/L

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

2.173 mg/L

Nominal / measured:

estimated

Conc. based on:

not specified

Basis for effect:

mobility

Remarks on result:

other: Other details not known

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((("a" and "b" and "c" and "d" )  and "e" )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and "j" )  and "k" )  and "l" )  and ("m" and "n" )  )

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 SN2 AND SN2 >> SN2 Reaction at a sp3 carbon atom AND SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters  by Protein binding by OASIS v1.4

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> SN2 reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates and related chemicals by Protein binding by OECD

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "f"

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: "g"

Referential boundary: The target chemical should be classified as Alkane, branched with tertiary carbon by Organic Functional groups (nested)

Domain logical expression index: "h"

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: "i"

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

Domain logical expression index: "j"

Similarity boundary:Target: CCC(=O)OCC=C(C)CCC=C(C)C
Threshold=100%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "k"

Similarity boundary:Target: CCC(=O)OCC=C(C)CCC=C(C)C
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "l"

Similarity boundary:Target: CCC(=O)OCC=C(C)CCC=C(C)C
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of Water Solubility which is >= 1.65 mg/L

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of Water Solubility which is <= 136 mg/L

Validity criteria fulfilled:

not specified

Conclusions:

The EC50 value was estimated to be 2.17 mg/l when (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate exposed to Daphnia magna for 48hrs.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna was predicted for (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate (105-90-8). Based on the immobility of test organism the EC50 value was estimated to be 2.17 mg/l when (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate exposed to Daphnia magna for 48hrs. Based on the EC50 value, chemical was consider as toxic and classified as aquatic chronic 2. But as the chemical was readily biodegradable in water so that it is concluded as nontoxic and not classified as per the CLP classification criteria.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna was predicted for (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate (105-90-8). Based on the immobility of test organism the EC50 value was estimated to be 2.17 mg/l when (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate exposed to Daphnia magna for 48hrs. Based on the EC50 value, chemical was consider as toxic and classified as aquatic chronic 2. But as the chemical was readily biodegradable in water so that it is concluded as nontoxic and not classified as per the CLP classification criteria.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

2.17 mg/L

Additional information

Short term toxicity to aquatic invertebrates:

Various predicted data for the target compound (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate (105-90-8) and supporting weight of evidence studies for its closest read across substance with log Kow as the primary descriptor were reviewed for the toxicity on the invertebrates end point which are summarized as below: 

In a prediction done by SSS (2017), using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna was predicted for (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate (105-90-8). Based on the immobility of test organism the EC50 value was estimated to be 2.17 mg/l when (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate exposed to Daphnia magna for 48hrs. Based on the EC50 value, chemical was consider as toxic and classified as aquatic chronic 2. But as the chemical was readily biodegradable in water so that it is concluded as nontoxic and not classified as per the CLP classification criteria.

Similarly in a supporting weight of evidence study from authoritative database HSDB, ECOTOX 2017, for read across chemical (138-22-7), Determination of short term toxicity of butyl 2-hydroxypropanoate on the growth of daphnia magna for 48 hrs. Test was performed in the static condition. After the exposure of chemical, effect concentration was measured at which 50% growth inhibited. Based on the immobilization of daphnia magna due to the exposure of chemical butyl 2-hydroxypropanoate, the EC50 was 320 mg/l.(95% confidence interval of 320000-399000 ug. Thus it can be concluded that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.

 

In the third weight of evidence study for the RA chemical (97-64-3) HSDB, ECOTOX toxicity was studied. Determination of short term toxicity of chemical ethyl (2R)-2-hydroxypropanoate on the growth of freshwater daphnia magna for 48hrs. Test was performed in the static condition. After the exposure of chemical, effect concentration was measured at which 50% growth inhibited. Based on the immobilization of daphnia magna due to the exposure of chemical ethyl (2R)-2-hydroxypropanoate, the EC50 was 560 mg/l. with 95% CI of 560000-763000 ug/L. Thus it can be concluded that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.

 

Similarly in the fourth weight of evidence study for another RA chemical (6382-06-5), from ECOTOX database, Determination of short term toxicity of chemical pentyl 2-hydroxypropanoate on the growth of daphnia magna for 48 hrs. Test was performed in the static condition. After the exposure of chemical, effect concentration was measured at which 50% growth inhibited. Based on the immobilization of daphnia magna due to the exposure of chemical 2-hydroxypropanoate, the EC50 was 238 mg/l with 95% confidence interval of (206000-274000 ug/l). Thus it can be concluded that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.

 

On the basis of above results for target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate (105-90-8) (from OECD QSAR toolbox version 3.4, 2017) and for its read across substance from HSDB, ECOTOX, it can be concluded that the test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate (Geranyl propionate)is not toxic and can be consider to be not classified as toxic as per the CLP classification criteria.