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Biodegradation in water: screening tests

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Reference
Endpoint:
biodegradation in water: screening tests
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:
The supporting QMRF report has been attached
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
Principles of method if other than guideline:
The data is predicted using the OECD QSAR toolbox version 3.4 with logKow as the primary descriptor.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (as cited in study report): butyl 12-acetoxyoctadec-9-enoate
- Molecular formula : C24H44O4
- Molecular weight : 396.6076 g/mol
- Smiles notation : CCCCCC[C@H](C\C=C/CCCCCCCC(=O)OCCCC)OC(=O)C
- InChl : 1S/C24H44O4/c1-4-6-8-15-18-23(28-22(3)25)19-16-13-11-9-10-12-14-17-20-24(26)27-21-7-5-2/h13,16,23H,4-12,14-15,17-21H2,1-3H3/b16-13-/t23-/m1/s1
- Substance type:Organic
- Physical state:Liquid
Oxygen conditions:
aerobic
Inoculum or test system:
other: Microorganisms
Duration of test (contact time):
28 d
Parameter followed for biodegradation estimation:
other: BOD
Key result
Parameter:
other: BOD
Value:
80.333
Sampling time:
28 d
Remarks on result:
other: Other details not known
Details on results:
Test substance undergoes 80.33% degradation by BOD in 28 days.

The prediction was based on dataset comprised from the following descriptors: BOD
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((("a" or "b" or "c" or "d" )  and ("e" and ( not "f") )  )  and "g" )  and "h" )  and "i" )  and "j" )  and "k" )  and ("l" and "m" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Acetoxy AND Alkene AND Allyl AND Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Allyl AND Carboxylic acid ester AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Carbonyl, aliphatic attach [-C(=O)-] AND Ester, aliphatic attach [-C(=O)O] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Carbonic acid derivative AND Carboxylic acid derivative AND Carboxylic acid ester by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation of Heterocyclic Ring Systems OR Michael addition >> P450 Mediated Activation of Heterocyclic Ring Systems >> Furans OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl benzenes OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine OR SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as hours - days by Biodeg primary (Biowin 4) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 2) ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 6) ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 7) ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Not bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 371 Da

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 413 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
readily biodegradable
Conclusions:
The test chemical butyl 12-acetoxyoctadec-9-enoate was estimated to be readily biodegradable in water.
Executive summary:

Biodegradability of butyl 12-acetoxyoctadec-9-enoate (CAS no. 140 -04 -5) is predicted using QSAR toolbox version 3.4 with logKow as the primary descriptor. Test substance undergoes 80.33% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical butyl 12-acetoxyoctadec-9-enoate was estimated to be readily biodegradable in water.

Description of key information

Biodegradability of butyl 12-acetoxyoctadec-9-enoate (CAS no. 140 -04 -5) is predicted using QSAR toolbox version 3.4 with logKow as the primary descriptor (2017). Test substance undergoes 80.33% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical butyl 12-acetoxyoctadec-9-enoate was estimated to be readily biodegradable in water.

Key value for chemical safety assessment

Biodegradation in water:
readily biodegradable

Additional information

2 predicted data for the target compound butyl 12-acetoxyoctadec-9-enoate(CAS no. 140-04-5) and the total 2 weight of evidence studies (from authoritative database) for its closest read across substances with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:

 

In a predicted data done by SSS (2017) using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor, percentage biodegradability of test chemical butyl 12-acetoxyoctadec-9-enoate (CAS no. 140 -04 -5) was estimated. Test substance undergoes 80.33% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical butyl 12-acetoxyoctadec-9-enoate was estimated to be readily biodegradable in water.

 

In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound butyl 12-acetoxyoctadec-9-enoate (CAS no. 140 -04 -5) in the presence of mixed populations of environmental microorganisms was estimated. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical butyl 12-acetoxyoctadec-9-enoate  is expected to be readily biodegradable.

 

Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance Bis (2 -ethylhexyl) adipate (CAS no. 103 -23 -1) (J-CHECK, 2016). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of read across substance was determined to be 71% and 85% by BOD and GC parameter in 28 days. Thus, based on percentage degradation, Bis (2 -ethylhexyl) adipate is considered to be readily biodegradable in nature.

 

Another supporting study of biodegradation was conducted for 28 days for evaluating the percentage biodegradability of read across substance butyl octadec-9-enoate (CAS no. 142 -77 -8) (J-CHECK, 2016). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of read across substance was determined to be 63% and 89% by BOD and GC parameter in 14 days. Thus, based on percentage degradation, butyl octadec-9-enoate is considered to be readily biodegradable in nature.

 

On the basis of above results for target chemicalbutyl 12-acetoxyoctadec-9-enoate(from OECD QSAR toolbox version 3.4 and EPI Suite) and for its read across substance (from authoritative database J-CHECK), it can be concluded that the test substance butyl 12-acetoxyoctadec-9-enoatecan be expected to be readily biodegradable in nature.