Geranyl isobutyrate

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:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
- Molecular formula: C14H24O2
- Molecular weight: 224.342 g/mol
- Smiles notation: C(OC\C=C(\CC\C=C(/C)C)C)(C(C)C)=O
- InChl: 1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9+
- Substance type: Organic
- Physical state: Liquid

Test organisms (species):

Daphnia magna

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Hardness:

15.2 °dH

Test temperature:

19.9 - 20.3 °C

pH:

8.1

Dissolved oxygen:

7.7 - 8.2 mg/L

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

48.05 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mobility

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 8 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 ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and "o" )  and "p" )  and "q" )  and ("r" and ( not "s") )  )  and "t" )  and ("u" and "v" )  )

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 Isopropyl by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Allyl AND Carboxylic acid ester AND Isopropyl AND Overlapping groups 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<] AND Tertiary Carbon 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 Acylation OR Acylation >> Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and Isothiocyanates >> Isocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates >> Benzylamines-Acylation OR 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 >> 5-alkoxyindoles 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 aldehydes OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated ketones OR Schiff base formers OR Schiff base formers >> Direct Acting Schiff Base Formers OR Schiff base formers >> Direct Acting Schiff Base Formers >> Mono aldehydes OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Alpha halo ethers (including alpha halo thioethers) 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 OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary (unsaturated) heterocyclic amine  OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine OR SN2 OR SN2 >> Direct Acting Epoxides and related OR SN2 >> Direct Acting Epoxides and related >> Epoxides OR SN2 >> Episulfonium Ion Formation OR SN2 >> Episulfonium Ion Formation >> 1,2-Dihaloalkanes OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides OR SN2 >> SN2 at an sp3 Carbon atom >> Phosphonic esters by DNA binding by OECD

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Moderate binder, OH grooup OR 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 OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Low (Class I) by Toxic hazard classification by Cramer (with extensions) ONLY

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Thiols and Mercaptans by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Not known precedent reproductive and developmental toxic potential by DART scheme v.1.0

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Alpha-hydroxy and alkoxyacetic acid derivatives (22b) OR Di-carboxylic acid derivatives (adipates) (22d) OR Di-substituted hydrocarbons (24a) OR Di-substituted hydrocarbons (24b) OR Known precedent reproductive and developmental toxic potential by DART scheme v.1.0

Domain logical expression index: "o"

Similarity boundary:Target: CC(C)C(=O)OCC=C(C)CCC=C(C)C
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "p"

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

Domain logical expression index: "q"

Similarity boundary:Target: CC(C)C(=O)OCC=C(C)CCC=C(C)C
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as No Data by Ultimate biodeg

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as > 100 days OR 1 to 10 days by Ultimate biodeg

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as 10 to 100 days by Hydrolysis half-life (Kb, pH 8)(Hydrowin) ONLY

Domain logical expression index: "u"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.812

Domain logical expression index: "v"

Parametric boundary:The target chemical should have a value of log Kow which is <= 9.11

Validity criteria fulfilled:

not specified

Conclusions:

The short term toxicity on aquatic invertebrates was predicted for 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate (2345-26-8). EC50 value was estimated to be 48.05 mg/l for Daphnia magna for 48 hrs duration. Based on the value, 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate (2345-26-8) was considered to be toxic to aquatic invertebrates but as it was readily biodegradable, it can be considered to be not classified as per the CLP regulations.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the eight closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate (2345-26-8). EC50 value was estimated to be 48.05 mg/l for Daphnia magna for 48 hrs duration. Based on the value, 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate (2345-26-8) was considered to be toxic to aquatic invertebrates but as it was readily biodegradable, it can be considered to be not classified as per the CLP regulations.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the eight closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate (2345-26-8). EC50 value was estimated to be 48.05 mg/l for Daphnia magna for 48 hrs duration. Based on the value, 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate (2345-26-8) was considered to be toxic to aquatic invertebrates but as it was readily biodegradable, it can be considered to be not classified as per the CLP regulations.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

48.05 mg/L

Additional information

Short term toxicity to aquatic invertebrates for 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate (2345-26-8) was summaries with predicted data for target and experimental study of read across are summaries as follows:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the eight closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate (2345-26-8). EC50 value was estimated to be 48.05 mg/l for Daphnia magna for 48 hrs duration. Based on the value, 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate (2345-26-8) was considered to be toxic to aquatic invertebrates but as it was readily biodegradable, it can be considered to be not classified as per the CLP regulations.

Study was performed according to the ISO (International Organization for Standardization) 6341 in read across Fenofibrate (49562-28-9) from Environment International 33 (2007) 635–641.The test was performed in < 24 hrs neonates, 5 daphnids per vessels were used and four replicates for each of five concentrations were taken for study. Daphnids were exposed at 20 degree C at dark and the test was performed for 24 hrs. The mobility of daphnids were observed after 24 hrs, on the basis of result, the EC 50 value for Fenofibrate (49562-28-9) was determined to be 50.12 mg/l between 44.78–58.55 mg/l concentration range. Based on the value the fenofibrate was considered to be toxic to aquatic toxicity but at it was readily biodegradable, hence it can be considered to be not classified as per the CLP regulations.

Based on the above prediction of target and studies of functional read across, it was considered that 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate (2345-26-8) was non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.