[(2-chlorophenyl)methylene]malononitrile

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

19 April 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

See enclosed QMRF and Study report

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: ECHA Guidance on QSAR R.6

Principles of method if other than guideline:

Danish QSAR database is able to predict the ready biodegradability using a battery of three QSAR prediction models – Case Ultra, SciQSAR and Leadscope
Ready Biodegradability relevant profilers were applied using OECD QSAR Toolbox v4.2 to identify if any structural alerts were triggered for the query chemical:
• Biodeg BioHC half-life (Biowin)
• Biodegradation primary (Biowin 4)
• Biodegradation probability (Biowin 1)
• Biodegradation probability (Biowin 2)
• Biodegradation probability (Biowin 5)
• Biodegradation probability (Biowin 6)
• Biodegradation probability (Biowin 7)
• Biodegradation ultimate (Biowin 3)

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

[(2-chlorophenyl)methylene]malononitrile

EC Number:

220-278-9

EC Name:

[(2-chlorophenyl)methylene]malononitrile

Cas Number:

2698-41-1

Molecular formula:

C10H5ClN2

IUPAC Name:

[(2-chlorophenyl)methylene]malononitrile

Constituent 2

Reference substance name:

Malononitrile

EC Number:

203-703-2

EC Name:

Malononitrile

Cas Number:

109-77-3

Molecular formula:

C3H2N2

IUPAC Name:

malononitrile

Constituent 3

Reference substance name:

2-chlorobenzaldehyde

EC Number:

201-956-3

EC Name:

2-chlorobenzaldehyde

Cas Number:

89-98-5

Molecular formula:

C7H5ClO

IUPAC Name:

2-chlorobenzaldehyde

Test material form:

not specified

Details on test material:

QSAR on pure substance chemical structure and degradation products 2-chlorobenzaldehyde and Malononitrile

Specific details on test material used for the study:

QSAR model applied to (2-chlorobenzylidene)malononitrile and two degradation products (2-chlorobenzaldehyde and malononitrile).

Results and discussion

% Degradation

Key result

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Interpretation of results:

not readily biodegradable

Conclusions:

Based on the results derived using QSAR models and structural alert tools for the parent substance and its two degradation products, (2-chlorobenzylidene)malononitrile was predicted as non-readily biodegradable.

Executive summary:

Based on the results derived using QSAR models ( Danish QSAR database models – Case Ultra, SciQSAR and Leadscope) and structural alert tools (OECD Toolbox v4.2 - BIOWIN 1 to 7 models) for the parent substance and two degradation products, (2-chlorobenzylidene)malononitrile was predicted as non-readily biodegradable.