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Environmental fate & pathways

Biodegradation in water: screening tests

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Reference
Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
May 19, 2018
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
US EPA On-Line EPI Suite™ v.4.10

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Clc3cc4C(=O)c2ccc9c1c(c(Cl)cc(c12)c4cc3)c6c(Cl)cc7c5ccc(Cl)cc5C(=O)c8cc(Cl)c9c6c78

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The BIOWIN User Manual is available at https://www.epa.gov/tsca-screening-tools/epi-suitetmestimation-
program-interface. No QMRF currently exists.
- Defined endpoint: Yes, ready biodegradation
- Unambiguous algorithm: Yes
- Defined domain of applicability: Yes
- Appropriate measures of goodness-of-fit and robustness and predictivity: Yes
- Mechanistic interpretation: Yes

5. APPLICABILITY DOMAIN
- Descriptor domain: The substance is considered to fall in the applicability domain of the model
based on the training set compounds.
- Structural and mechanistic domains: This substance is considered to fall into the correct
applicability domain for the substance as an aromatic substance with amine and ketone groups.
- Similarity with analogues in the training set: The data set specifically includes aromatic carbon
structures and structures with amine and ketone groups.

6. ADEQUACY OF THE RESULT
The final result should be considered to be suitable as it is appropriate for the rule base used, and
fits the chemical categories employed by the BIOWIN v4.10 model.

Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
QSAR using EPI Suite™ v.4.10 BIOWIN™ v4.10
GLP compliance:
no
Specific details on test material used for the study:
Type: Main Constituent of the test substance
Test material form: solid: particulate/powder, dark blue in colour
SMILES: Clc3cc4C(=O)c2ccc9c1c(c(Cl)cc(c12)c4cc3)c6c(Cl)cc7c5ccc(Cl)cc5C(=O)c8cc(Cl)c9c6c78
Preliminary study:
Not applicable
Test performance:
Not applicable
Key result
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
The ready biodegradablity of the main component of the substance was estimated by inputting the SMILES code into the QSAR tool, US EPI Suite™ BIOWIN™ v4.10. The result obtained using this tool was 'not readily biodegradable'.
Value:
>= -3 - <= 1.367
Remarks on result:
not readily biodegradable based on QSAR/QSPR prediction
Details on results:
Results for main component of the test substance
Biowin1 (Linear Model Prediction) : Does Not Biodegrade Fast
Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast
Biowin3 (Ultimate Biodegradation Timeframe): Recalcitrant
Biowin4 (Primary Biodegradation Timeframe): Recalcitrant
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
Validity criteria fulfilled:
yes
Interpretation of results:
not readily biodegradable
Conclusions:
In accordance with the result generated using the QSAR model, US EPI Suite™ BIOWIN™ v4.10, the main component of the substance is considered to be not readily biodegradable.
Executive summary:

The ready biodegradablity of the main component of the substance was estimated by inputting the SMILES code into the QSAR tool, US EPI Suite™ BIOWIN™ v4.10. The result obtained using this tool was 'not readily biodegradable'.

Description of key information

Results for main component of the test substance

Biowin1 (Linear Model Prediction) : Does Not Biodegrade Fast

Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast

Biowin3 (Ultimate Biodegradation Timeframe): Recalcitrant

Biowin4 (Primary Biodegradation Timeframe): Recalcitrant

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

Key value for chemical safety assessment

Biodegradation in water:
under test conditions no biodegradation observed

Additional information

The ready biodegradablity of the main component of the substance was estimated by inputting the SMILES code into the QSAR tool, US EPI Suite™ BIOWIN™ v4.10. The result obtained using this tool was 'not readily biodegradable'.