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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:
Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.
Qualifier:
according to guideline
Guideline:
OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material: Black Pepper Oil
- IUPAC name: Pepper, black, oil (Piper nigrum L.)
- Molecular formula: Unspecified
- Molecular weight: Unspecified
- Smiles : Unspecified
- Inchl: Unspecified
- Substance type: Organic
- Physical state: Liquid (colorless to slightly greenish)
Oxygen conditions:
aerobic
Inoculum or test system:
other: micro-organisms
Duration of test (contact time):
28 d
Parameter followed for biodegradation estimation:
other: BOD
Key result
Parameter:
other: BOD
Value:
7.9
Sampling time:
28 d
Remarks on result:
other: does not degrade fast

The prediction was based on dataset comprised from the following descriptors: BOD
Estimation method: Takes average value from the 10 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Alkene OR Allyl OR Cycloalkene by Organic Functional groups ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Allyl OR Cycloalkene OR Overlapping groups by Organic Functional groups (nested) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Olefinic carbon [=CH- or =C<] OR Olefinic carbon [=CH2] OR Tertiary Carbon by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3 ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as weeks - months by Biodeg ultimate (Biowin 3) ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as -C=CH  [alkenyl hydrogen] AND -CH -  [cyclic] AND -CH2-  [cyclic] AND Methyl  [-CH3] by Bioaccumulation - metabolism alerts

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as -CH-   [linear] by Bioaccumulation - metabolism alerts

Domain logical expression index: "k"

Similarity boundary:Target: CC(=C)C1CCC(C)=CC1
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 108 Da

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 168 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
not readily biodegradable
Conclusions:
Test substance Black pepper oil undergoes 7.9 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Black pepper oil (CAS: 8006-82-4) was estimated to be not readily biodegradable in water
Executive summary:

Biodegradability of Black pepper oil (CAS: 8006-82-4) is predicted using OECD QSAR toolbox version 3.3 with log Kow as the primary descriptor. Test substance undergoes 7.9 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Black pepper oil (CAS: 8006-82-4) was estimated to be not readily biodegradable in water

Description of key information

Biodegradability of Black pepper oil (CAS: 8006-82-4) is predicted using OECD QSAR toolbox version 3.3 with log Kow as the primary descriptor. Test substance undergoes 7.9 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Black pepper oil (CAS: 8006-82-4) was estimated to be not readily biodegradable in water

Key value for chemical safety assessment

Biodegradation in water:
under test conditions no biodegradation observed

Additional information

Following studies include the predicted data and experimental study for the target chemical and structurally similar read acoss to conclude the extent of (Black pepper oil (CAS: 8006-82-4) towards Biodegradability in water is summarized as follows:

Biodegradability of Black pepper oil (CAS: 8006-82-4) is predicted using OECD QSAR toolbox version 3.3 with log Kow as the primary descriptor. Test substance undergoes 7.9 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Black pepper oil (CAS: 8006-82-4) was estimated to be not readily biodegradable in water.

Similar estimated data for the target chemical suggests that the Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the test compound  Black pepper oil (CAS: 8006-82-4)in the presence of mixed populations of environmental microorganisms. 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 Black pepper oil (CAS: 8006-82-4)is expected to be not readily biodegradable.

The predicted data for the target chemical is supported by the experimental study of structurally similar read acoss 3a,4,7,7a-tetrahydro-4,7-methanoindene (CAS: 77-73-6) from J-check 2017 suggests that the Biodegradation in water test was carried out for 3a,4,7,7a-tetrahydro-4,7-methanoindene according to the OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)) 3a,4,7,7a-tetrahydro-4,7-methanoindene (CAS: 77-73-6) is not readily biodegradable after 14 days (120h). After 14 days (120h) the % degradation is 0%.

Further it is supported by another structurally similar read across from J-check 2017, also indixates that the Biodegradation in water test was carried out for 5-ethylidene-8,9,10-trinorborn-2-ene according to the OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)) 5-ethylidene-8,9,10-trinorborn-2-ene (CAS: 16219-75-3) is not readily biodegradable after 4 wk (672 h). After 4 wk (672 h) the % degradation is 0%.

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