Cyclooctanone

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:

2019

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 adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
EpiSuite BIOWIN v.4.10

2. MODEL (incl. version number)
BIOWIN v.4.10

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS-Number: 502-49-8
Smiles: O=C(CCCCCC1)C1
Name: Cyclooctanone

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The program BIOWIN estimates the probality of biodegradation of organic compunds and consists of seven models. The model is well accepted for prediction of biodegradation. Further description see Boethling et al. 2003. For interpretation of the models see also ECHA guidance document chapter R.7b.

5. APPLICABILITY DOMAIN
A precise definition of the applicability domain is not available, however the molecular weight range of the training set (MW range of 30 to 959) and the precence and number of functional groups should be considered.

6. ADEQUACY OF THE RESULT
The test substance is considered to be inside the applicability domain of the EpiSuite BIOWIN model since the following criteria are fulfilled (as described in the model's manual):
- the molecular weight is within the molecular weight range of the training set
- The test substance has a limited number of functional groups
- all functional groups present in the test substance are represented in the training set and have a fragment coefficient available.
Therefore, the prediction is considered to be valid and reliable.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2019

Report date:

2019

Materials and methods

Test guideline

Guideline:

other: ECHA guidance on QSAR, Chapter R.6

Deviations:

no

Principles of method if other than guideline:

To estimate the biodegradability of the test substance, the validated QSAR model BIOWIN v.4.10 (US EPA) has been used.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Cyclooctanone

EC Number:

207-940-2

EC Name:

Cyclooctanone

Cas Number:

502-49-8

Molecular formula:

C8H14O

IUPAC Name:

cyclooctanone

Specific details on test material used for the study:

Smiles: O=C(CCCCCC1)C1

Study design

Oxygen conditions:

aerobic

Inoculum or test system:

activated sludge (adaptation not specified)

Results and discussion

% Degradation

Remarks on result:

readily biodegradable based on QSAR/QSPR prediction

Remarks:

The percentage of degradation has not been calculated.

Details on results:

The percentage of degradation has not been calculated. The calculation was for predicting whether the substance is ready biodegradable or not.
The overall prediction of the model is: Ready biodegradability: yes. The test substance is predicted to be readily biodegradable.

Any other information on results incl. tables

Probability of Rapid Biodegradation (BIOWIN v4.10): 

Model #	Outcome	Interpretation of the model
Biowin1 (Linear Model)	0.6943	biodegrades fast
Biowin2 (Non-Linear Model)	0.6821	biodegrades fast
Biowin3 (Ultimate Survey Model):	2.8978 (weeks )	Biodegradation fast (weeks)
Biowin4 (Primary Survey Model) :	3.6434 (days-weeks )	Biodegradation fast (days-weeks)
Biowin5 (MITI Linear Model)	0.5925	biodegrades fast
Biowin6 (MITI Non-Linear Model)	0.7976	biodegrades fast
Biowin7 (Anaerobic Linear Model)	-0.3959	Does not biodegrade fast
Ready Biodegradability Prediction:	YES

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Interpretation of results:

readily biodegradable

Conclusions:

The test substance is estimated to be readily biodegradable by using the method BIOWIN v.4.10.