[No public or meaningful name is available]

Biodegradation in water: screening tests

Link to relevant study record(s)

Reference

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

29 July 2022

Reliability:

2 (reliable with restrictions)

Justification for type of information:

Quantitative Structure-Property Relationship (QSPR) models were used to predict the READY
BIODEGRADIBILITY of the constituents of the test item. These QSPR models have been validated as Quantitative Structure-Analysis Relationship (QSAR) model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predict the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the Organisation for Economic Cooperation and Development (OECD) Guideline for Testing of Chemicals No. 301, "Ready Biodegradability” (OECD, 1992). The criterion predicted was the ready biodegradability.

Principles of method if other than guideline:

The READY BIODEGRADABILITY was determined using the following QSPR models:
· BIOWIN v4.10 from EPI Suite™ v4.11
· Ready Biodegradability model v1.0.10 using VEGA v1.2.0
· RBiodeg model using OPERA v2.8
For all of these models, SMILES has been used as input to predict the ready biodegradability.
The respective modeling methodology of these QSPR models is described within the QMRF documentation (KREATiS, 2022a, 2022b, 2022c). Only predictions within the applicability domain of the models have been considered for this study. The ready biodegradability estimated by BIOWIN is predicted according to two models:
· BIOWIN 3, where the predicted endpoint is the time required for "complete" ultimate biodegradation; and
· BIOWIN 5, where the predicted endpoint is the probability that a compound is readily degradable.
If the BIOWIN 3 result is "weeks" or faster (i.e. days, days to weeks, or weeks) AND the BIOWIN 5 probability is
greater than or equal to 0.5, then the prediction is YES (i.e. readily biodegradable). If this condition is not satisfied,
the prediction is NO (i.e. not readily biodegradable). This method is based on the application of Bayesian analysis to ready biodegradation data for U.S. Premanufacture Notification (PMN) chemicals, derived collectively from all six OECD 301 (OECD, 1992) test methods plus OECD 310 (OECD, 2014).

GLP compliance:

no

Specific details on test material used for the study:

The smallest and largest specific constituents of the UVCB were selected for the study.
SR 164:1 smallest constituent Oc1c(CCCCCCC)cc2ccccc2c1N=Nc(cc3CC)ccc3N=Nc4ccccc4
SR 164:1 biggest constituent Oc1c(CCCCCCCC)cc2ccccc2c1N=Nc(cc3C)c(C)cc3N=Nc4c(C)cc(C)cc4

Key result

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks:

Not readily biodegradable

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

Remarks:

The READY BIODEGRADABILITY was determined using the following models: · BIOWIN v4.10 from EPI Suite™ v4.11 · Ready Biodegradability model v1.0.10 from VEGA v1.2.0 · RBiodeg model from OPERA v2.8 Both smallest and largest constituents were predicted to be not ready biodegradable

Conclusions:

Quantitative Structure-Property Relationship (QSPR) models were used to calculate the READY
BIODEGRADABILITY of the constituents of the test item. Only predictions within the applicability domain of the models have been considered for this study.

Executive summary:

Quantitative Structure-Property Relationship (QSPR) models were used to predict the READY BIODEGRADIBILITY of the constituents of the test item. These QSPR models have been validated as Quantitative Structure-Analysis Relationship (QSAR) model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predict the endpoint value which would be expected when testing the substance under
experimental conditions in a laboratory following the Organisation for Economic Cooperation and Development (OECD) Guideline for Testing of Chemicals No. 301, "Ready Biodegradability” (OECD, 1992). The criterion predicted was the ready biodegradability.
Methods. The READY BIODEGRADABILITY was determined using the following models:
· BIOWIN v4.10 from EPI Suite™ v4.11
· Ready Biodegradability model v1.0.10 from VEGA v1.2.0
· RBiodeg model from OPERA v2.8
For all of these models, the constituents of the test item have been verified to be, at least partially, within the applicability domain.
Results. The results below are the predicted biodegradability features :

Constituents	BIOWIN	VEGA	OPERA
SR 164:1 smallest constituent	No ready biodegradable	No ready biodegradable	No ready biodegradable
SR 164:1 biggest constituent	No ready biodegradable	No ready biodegradable	No ready biodegradable

 

Description of key information

Quantitative Structure-Property Relationship (QSPR) models were used to predict the READY BIODEGRADIBILITY of the constituents of the test item. These QSPR models have been validated as Quantitative Structure-Analysis Relationship (QSAR) model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predict the endpoint value which would be expected when testing the substance under
experimental conditions in a laboratory following the Organisation for Economic Cooperation and Development (OECD) Guideline for Testing of Chemicals No. 301, "Ready Biodegradability” (OECD, 1992). The criterion predicted
was the ready biodegradability.
Methods. The READY BIODEGRADABILITY was determined using the following models:
· BIOWIN v4.10 from EPI Suite™ v4.11
· Ready Biodegradability model v1.0.10 from VEGA v1.2.0
· RBiodeg model from OPERA v2.8
For all of these models, the constituents of the test item have been verified to be, at least partially, within the
applicability domain.
Results. The results below are the predicted biodegradability features :

Constituents	BIOWIN	VEGA	OPERA
SR 164:1 smallest constituent	No ready biodegradable	No ready biodegradable	No ready biodegradable
SR 164:1 biggest constituent	No ready biodegradable	No ready biodegradable	No ready biodegradable

Key value for chemical safety assessment

Biodegradation in water:

not biodegradable

Type of water:

other: QSAR