p-propylanisole

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: ready biodegradability

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE : VEGA

2. MODEL: Version 1.1.4 (build date 13.02.17)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : O(c1ccc(cc1)CCC)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Ready Biodegradation (OECD 301C Modified MITI (I) Test)
- Unambiguous algorithm: The model applies a combination of structural alerts and statistical algorithms. The algorithm is not clear, but the model is publically available and thus reproduceable.
- Defined domain of applicability: Prediction is within the domain ranges.
- Appropriate measures of goodness-of-fit and robustness and predictivity:

5. APPLICABILITY DOMAIN
- Descriptor domain: Similarity index: 0.866 - strongly similar compounds with known experimental value in the training set have been found.
- Structural and mechanistic domains: Global Applicability Domain (AD) Index: 0.761 - the predicted compound could be out of the Applicability Domain of the model.
- Similarity with analogues in the training set:
----- Accuracy of prediction for similar molecules: 0.66 - accuracy of prediction for similar molecules found in the training set is not optimal
----- Concordance for similar molecules: 0.671 - similar molecules found in the training set have experimental values that agree with the predicted
value.
----- Atom Centered Fragments similarity check: 1 - all atom centered fragment of the compound have been found in the compounds of the training
set.

6. ADEQUACY OF THE RESULT
The prediction is classified as Possible Readily Biodegradable. The prediction falls within the domain range and is considered reliable. Therefore, this prediction is considered adequate.

Data source

Reference

Reference Type:

other: QSAR model

Title:

VEGA version 1.1.4

Author:

Mario Negri

Year:

2017

Bibliographic source:

stituto di Ricerche Farmacologiche, Laboratory of Environmental Chemistry and Toxicology, Milan.

Materials and methods

Test guideline

Guideline:

other: REACH Guidance on QSARs R.6

Test material

Test material information

Constituent 1

Reference substance name:

p-propylanisole

EC Number:

203-203-4

EC Name:

p-propylanisole

Cas Number:

104-45-0

Molecular formula:

C10H14O

IUPAC Name:

1-methoxy-4-propylbenzene

Specific details on test material used for the study:

SMILES: O(c1ccc(cc1)CCC)C

Results and discussion

% Degradation

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks:

Possible Readily Biodegradable

Remarks on result:

readily biodegradable based on QSAR/QSPR prediction

Any other information on results incl. tables

One structural alerts were identified as possibly ready biodegradable: Possible RB alert no. 19 (anisole); Experimental values for this alert are reported within VEGA, which states that they are readily biodegradable. No alerts for non ready biodegradable or possibly non-ready biodegradable were triggered. The model could be outside of the domain range. Therefore, the prediction of Possible Readily Biodegradable is accepted with moderate reliability.

Applicant's summary and conclusion

Conclusions:

One structural alerts were identified as possibly ready biodegradable: Possible RB alert no. 19 (anisole); Experimental values for this alert are reported within VEGA, which states that they are readily biodegradable. No alerts for non ready biodegradable or possibly non-ready biodegradable were triggered. The model could be outside of the domain range. Therefore, the prediction of Possible Readily Biodegradable is accepted with moderate reliability.

Executive summary:

One structural alerts were identified as possibly ready biodegradable: Possible RB alert no. 19 (anisole); Experimental values for this alert are reported within VEGA, which states that they are readily biodegradable. No alerts for non ready biodegradable or possibly non-ready biodegradable were triggered. The model could be outside of the domain range. Therefore, the prediction of Possible Readily Biodegradable is accepted with moderate reliability.