Anthemis Nobilis Flower Oil

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

05 October 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

See attached documents: QMRF and QPRF

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Principles of method if other than guideline:

(Q)SAR prediction using EPISuite/BIOWIN model

Test material

Test material information

Constituent 1

Reference substance name:

2-methylpentyl 2-methylisocrotonate

EC Number:

280-815-8

EC Name:

2-methylpentyl 2-methylisocrotonate

Cas Number:

83783-81-7

Molecular formula:

C11H20O2

IUPAC Name:

2-methylpentyl 2-methylbut-2-enoate

Constituent 2

Reference substance name:

2-methylallyl 2-methylisocrotonate

EC Number:

262-901-7

EC Name:

2-methylallyl 2-methylisocrotonate

Cas Number:

61692-78-2

Molecular formula:

C9H14O2

IUPAC Name:

2-methylprop-2-en-1-yl 2-methylbut-2-enoate

Constituent 3

Reference substance name:

Isobutyl 2-methylisocrotonate

EC Number:

231-941-7

EC Name:

Isobutyl 2-methylisocrotonate

Cas Number:

7779-81-9

Molecular formula:

C9H16O2

IUPAC Name:

isobutyl 2-methylbut-2-enoate

Constituent 4

Reference substance name:

6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol

EC Number:

227-705-8

EC Name:

6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol

Cas Number:

5947-36-4

Molecular formula:

C10H16O

IUPAC Name:

6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol

Constituent 5

Reference substance name:

(±)-2(10)-pinen-3-one

EC Number:

250-211-9

EC Name:

(±)-2(10)-pinen-3-one

Cas Number:

30460-92-5

Molecular formula:

C10H14O

IUPAC Name:

6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-one

Constituent 6

Reference substance name:

Pin-2(3)-ene

EC Number:

201-291-9

EC Name:

Pin-2(3)-ene

Cas Number:

80-56-8

Molecular formula:

C10H16

IUPAC Name:

2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

Results and discussion

% Degradation

Key result

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks on result:

readily biodegradable based on QSAR/QSPR prediction

Applicant's summary and conclusion

Conclusions:

Likelihoods of ready biodegradability were predicted for the six constituent substances of chamomile oil (UVCB) using EPISuite (BIOWIN model). The predictions obtained were weighted by molecular weight fraction to calculate an overall prediction for chamomile oil. Where it was known experimentally whether a constituent was or was not readily biodegradable, this information superseded the prediction for that constituent. Overall, chamomile oil was predicted to be readily biodegradable.

Executive summary:

Likelihoods of ready biodegradability were predicted for the six constituent substances of chamomile oil (UVCB) using EPISuite (BIOWIN model). The predictions obtained were weighted by molecular weight fraction to calculate an overall prediction for chamomile oil. Where it was known experimentally whether a constituent was or was not readily biodegradable, this information superseded the prediction for that constituent. Overall, chamomile oil was predicted to be readily biodegradable.