Osalmid

Biodegradation in water: screening tests

Link to relevant study record(s)

Reference

Endpoint:

biodegradation in water: screening test, other

Remarks:

QSAR/QSPR prediction

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:

1. SOFTWARE:
The Estimation Programs Interface (EPI) SuiteTM

2. MODEL (incl. version number)
BIOWIN v4.10

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
Oc1c(C(=O)Nc2ccc(O)cc2)cccc1
CAS no. 526-18-1
MOL WT: 229.24

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Ready biodegradability.
A fragment of the scientific validity data of the is attached in the section 'attached justification' which is obtained from EPI Suit program. Further information on the (Q)SAR model as description of the used algorithm and statistics (goodness-of-fit and robustness) can be seen in the BIOWIN Help which is available in EPI Suit program by clicking on the tab "help" at the top of the BIOWIN window.

5. APPLICABILITY DOMAIN
Information related on the applicability domain (AD) which includes (Descriptor domain, Model accuracy, Model Domain, Structural fragment domain,...) are showed in the attached document in the section "attached justification". Further information on the (Q)SAR model as description of the used algorithm and statistics (goodness-of-fit and robustness) can be seen in the BIOWIN Help which is available in EPI Suit program by clicking on the tab "help" at the top of the BIOWIN window.

6. ADEQUACY OF THE RESULT
The following line appears at the end of the Biowin prediction results:
Ready Biodegradability Prediction: (YES or NO)
The criteria for the YES or NO prediction are as follows: If the Biowin3 (ultimate survey model) result is "weeks" or faster (i.e. days, days to weeks, or weeks) AND the Biowin5 (MITI linear model) probability is >= 0.5, then the prediction is YES (readily biodegradable). If this condition is not satisfied, the prediction is NO
(not readily biodegradable).
This method is based on the application of Bayesian analysis to ready biodegradation data for US Premanufacture Notification (PMN) chemicals, derived collectively from all six OECD301 test methods plus OECD310. The approach is fully described in Boethling et al. (2004).
The linear and nonlinear MITI models (Biowin5 and 6) also predict ready biodegradability, but for degradation in the OECD301C test only, and based exclusively on data from the Chemicals Evaluation and Research Institute Japan (CERIJ) database (http://www.cerij.or.jp/ceri_en/otoiawase/otoiawase_menu.html).

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Principiples of method are described in the section of 'Help' of EPI Suit program, which are also based on:
- Boethling, R.S., Sabljic, A. 1989. Screening-level model for aerobic biodegradability based on a survey of expert knowledge. Environ. Sci. Technol. 23:672-9.
- Boethling, R.S., Howard, P.H., Meylan, W., Stiteler, W., Beaumann, J., Tirado, N. 1994. Group contribution method for predicting probability and rate of aerobic biodegradation. Environ. Sci. Technol. 28:459-65.
- Boethling, R.S., Lynch. D.G., Thom, G.C. 2003. Predicting Ready Biodegradability of Premanufacture Notice Chemicals. Environ. Toxicol. Chem. 22:837-844.
- Boethling, R.S., Lynch, D.G., Jaworska, J.S., Tunkel, J.L., Thom, G.C., Webb, S. 2004. Using BIOWIN, Bayes, and batteries to predict ready biodegradability. Environ. Toxicol. Chem. 23:911-920.

Specific details on test material used for the study:

SMILES : Oc1c(C(=O)Nc2ccc(O)cc2)cccc1
CHEM :
MOL FOR: C13 H11 N1 O3
MOL WT : 229.24

Test performance:

Ready briodegradability prediction is based on 7 previous sub-models (Biowin 1-7). Each one gives different information about the item substance. Finallly the criteria for the 'Yes' or 'No' prediction for ready biodegradability is established If the Biowin3 (ultimate survey model) result is "weeks" or faster (i.e. "days", "days to weeks", or "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then the prediction is YES (readily biodegradable). If this condition is not satisfied, the prediction is NO (not readily biodegradable).

Key result

Parameter:

other:

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

Details on results:

Please see the attached document 'Biowin_OSALMID' in the 'attached background material' for further information.

Interpretation of results:

not readily biodegradable

Conclusions:

BIOWIN predicts that Osalmid is not a readily biodegradable substance.

Executive summary:

Outputs obtained from each one of the 7 sub-models in which BIOWIN is based on:

Biowin1 (Linear Model Prediction) : Biodegrades Fast

Biowin2 (Non-Linear Model Prediction): Biodegrades Fast

Biowin3 (Ultimate Biodegradation Timeframe): Weeks

Biowin4 (Primary Biodegradation Timeframe): Days

Biowin5 (MITI Linear Model Prediction) : Not Readily Degradable

Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable

Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast

Ready Biodegradability Prediction: NO