1-benzyl-4-(cyclopropylcarbonyl)piperazin-1-ium chloride

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: screening tests

Type of information:

(Q)SAR

Adequacy of study:

key study

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
- Calculation based on BIOWIN v4.10, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
- BIOWIN v4.10
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- Smiles code: O=C(C1CC1)N1CCN(CC1)Cc1ccccc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- see "Any other information on materials and methods incl tables"
5. APPLICABILITY DOMAIN
- Descriptor domain:
The substance has a molecular weight of 244.34 and is therefore in the molecular weight range of the compounds in the training set.
- Structural and mechanistic domains:
The number of each fragment found in the substance does not exceed the maximum number of this fragment that occurs in any individual compound of the training set.
6. ADEQUACY OF THE RESULT
The substance fits in the applicability domain of the model. The prediction is valid and can be used for classification and risk assessment.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Principles of method if other than guideline:

Calculation based on BIOWIN v4.10, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

1-benzyl-4-(cyclopropylcarbonyl)piperazin-1-ium chloride

EC Number:

816-907-7

Cas Number:

1294454-93-5

Molecular formula:

C15H20N2O.ClH

IUPAC Name:

1-benzyl-4-(cyclopropylcarbonyl)piperazin-1-ium chloride

Study design

Oxygen conditions:

aerobic

Inoculum or test system:

activated sludge (adaptation not specified)

Results and discussion

% Degradation

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

Details on results:

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Any other information on results incl. tables

Table 1. Ready biodegradability prediction using BIOWIN v4.1

Biowin1 (Linear Model Prediction)	0.7642	Biodegrade Fast
Biowin2 (Non-Linear Model Prediction):	0.8589	Biodegrade Fast
Biowin3 (Ultimate Biodegradation Timeframe):	2.3722	weeks-months
Biowin4 (Primary Biodegradation Timeframe):	3.4175	days-weeks
Biowin5 (MITI Linear Model Prediction) :	0.1432	NOT Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction):	0.0620	NOT Readily Degradable
Biowin7 (Anaerobic Model Prediction):	-1.7536	Does NOT Biodegrade Fast
Ready Biodegradability Prediction:		no

The substance fits in the applicability domain of the model as:

- the molecular weight of the test substance (244.34 g/mol) is within the molecular weight range of the training set compounds

-the test substance has not more instances of a given fragment than the maximum for all training set compounds

Therefore, the prediction is considered valid and can be used for classification and risk assessment.

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Interpretation of results:

not readily biodegradable

Conclusions:

The outcome of the seven models used in the BIOWIN program results in the conclusion that the substance is not readily degradable.