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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:
Prediction is done using 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): 2-hydroxypropyl octadec-9-enoate
- Molecular formula: C21H40O3
- Molecular weight : 340.544 g/mol
- Smiles notation : C(CC(OC[C@@H](C)O)=O)CCCCC\C=C\CCCCCCCC
- InChl : 1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h10-11,20,22H,3-9,12-19H2,1-2H3/b11-10+
- 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: (% degradation) BOD
Value:
68.16
Sampling time:
28 d
Remarks on result:
other: Other details not known
Details on results:
Test substance undergoes 68.16 % 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 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Chronic toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

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

Domain logical expression index: "c"

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

Domain logical expression index: "d"

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 Hydroxy, aliphatic attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "e"

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

Domain logical expression index: "f"

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

Domain logical expression index: "g"

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 >> Arenes OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters 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: "h"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 1) ONLY

Domain logical expression index: "i"

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

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Phthalate esters (Testicular toxicity) Rank C by Repeated dose (HESS)

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 330 Da

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 431 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
readily biodegradable
Conclusions:
The test chemical 2-hydroxypropyl octadec-9-enoate was estimated to be readily biodegradable in water.
Executive summary:

Biodegradability of 2-hydroxypropyl octadec-9-enoate (CAS no. 1330 -80 -9) is predicted using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor. Test substance undergoes 68.16% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-hydroxypropyl octadec-9-enoate was estimated to be readily biodegradable in water.

Description of key information

Biodegradability of 2-hydroxypropyl octadec-9-enoate (CAS no. 1330 -80 -9) is predicted using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor. Test substance undergoes 68.16% degradation by BOD in 28 days (2017). Thus, based on percentage degradation, the test chemical 2-hydroxypropyl octadec-9-enoate was estimated to be readily biodegradable in water.

Key value for chemical safety assessment

Biodegradation in water:
readily biodegradable

Additional information

Variouspredicted data for the target compound 2 -hydroxypropyl octadec-9 -enoate (CAS No. 1330 -80 -9) and various supporting weight of evidence studies for its read across substances were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor, percentage biodegradability of test chemical 2-hydroxypropyl octadec-9-enoate(CAS No. 1330-80-9)was estimated.Test substance undergoes 68.16% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-hydroxypropyl octadec-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 2-hydroxypropyl octadec-9-enoate(CAS No. 1330-80-9)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 2 -hydroxypropyl octadec-9 -enoate is expected to be readily biodegradable.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical 2,3 -dihydroxypropyl octadec-9 -enoate (CAS no. 111-03-5), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of test substance 2,3 -dihydroxypropyl octadec-9 -enoate. 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 67 and 100% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 2,3 -dihydroxypropyl octadec-9 -enoate is considered to be readily biodegradable in nature.

 

Anotherweight of evidence ofbiodegradation studyfor the read across chemical methyl dodecanoate (CAS no. 111 -82 -0) was conducted for 28 days for evaluating the percentage biodegradability of read across substancemethyl dodecanoate (J-CHECK, 2017). 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 78 and 100% by BOD and GC parameter in 28 days. The test substance was partially hydrolyzed in water to form dodecanoic acid and methanol. Thus, based on percentage degradation, methyl dodecanoate is considered to be readily biodegradable in nature.

 

On the basis of above results for target chemical2-hydroxypropyl octadec-9-enoate(from OECD QSAR toolbox version 3.4 and EPI Suite, 2017) and for its read across substance (from authoritative database J-CHECK, 2017), it can be concluded that the test substance2-hydroxypropyl octadec-9-enoatecan be expected to be readily biodegradable in nature.