4,4'-methylenebis(2,6-xylidine)

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Endpoint:

toxicity to aquatic algae and cyanobacteria

Remarks:

QSAR model predicts the 72h EC50 to pseudokirchneriella subcapitata

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

17/04/2018

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

Remarks:

QMRFs are available. No QPRF was generated as model output. Substance falls within the applicability domain of the QSARs

Justification for type of information:

1. SOFTWARE
Danish QSAR Database

2. MODEL (incl. version number)
Two individual models incorporated into Danish QSAR Database were used:
SciQSAR and Leadscope

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Nc1c(C)cc(Cc2cc(C)c(N)c(C)c2)cc1C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached QMRFs for each of the two QSAR models.

5. APPLICABILITY DOMAIN
The substance falls within the applicability domain of the applied models. Please refer to the attached QMRFs.

6. ADEQUACY OF THE RESULT
As the substance falls within the applicability domain of the applied models, the final prediction was considered as reliable.

Qualifier:

no guideline followed

Principles of method if other than guideline:

Battery of predicted results from two QSAR models (SciQSAR and Leadscope) incorporated into Danish QSAR Database. Please refer to the attached QMRF reports to get further information about the model development and validation strategy.

GLP compliance:

no

Test organisms (species):

Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

5.875 mg/L

Remarks on result:

other: Battery result of two QSAR predictions

Details on results:

72 hour EC50 to Pseudokirchneriella subcapitata for the query substance:

Leadscope:8.434764 mg/L (inside applicability domain)
SciQSAR:3.314996 mg/L (inside applicability domain)
Battery result using Danish QSAR Database: 5.87488 mg/L (inside applicability domain)

Reported statistics and error estimates:

Substance falls within the applicability domain of both the QSAR models used.

Please refer to the attached prediction report to access the results derived using Danish QSAR Database.

Conclusions:

The query substance was provided as input to the Danish QSAR Database. Based on the predictions generated using two individual models (Leadscope and SciQSAR) incorporated into Danish QSAR Database, the battery prediction for 72 hour EC50 to pseudokirchneriella subcapitata provided by Danish QSAR Database was 5.87488 mg/L.

Executive summary:

Based on QSAR predictions derived using two QSAR models (Leadscope and SciQSAR) incorporated into Danish QSAR Database, the 72 hour EC50 to Pseudokirchneriella subcapitata for the query substance was predicted as 5.87488 mg/L. The query substance falls within the applicability domain of both the individual models and therefore the battery prediction was considered as reliable.

Description of key information

72-h EC50 of 4,4'-Methylenebis(2,6-dimethylaniline) is of 5.875 mg/L.

Based on QSAR results, 4,4'-Methylenebis(2,6-dimethylaniline) would not be classified as acute 1 to aquatic organisms in accordance with the classification of the CLP.

Key value for chemical safety assessment

EC50 for freshwater algae:

5.875 mg/L

Additional information

Based on QSAR predictions derived using two QSAR models (Leadscope and SciQSAR) incorporated into Danish QSAR Database, the 72 hour EC50 to Pseudokirchneriella subcapitata for the query substance was predicted as 5.87488 mg/L. The query substance falls within the applicability domain of both the individual models and therefore the battery prediction was considered as reliable.