2-methylbutyraldehyde

Genetic toxicity: in vitro

Administrative data

Endpoint:

genetic toxicity in vitro

Remarks:

Type of genotoxicity: gene mutation

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: SAR estimation based on five analogue structures using OECD Toolbox

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: OECD Toolbox Application study history

Title:

Unnamed

Year:

2010

Report date:

2010

Materials and methods

Test guideline

Qualifier:

no guideline required

Guideline:

other: SAR estimation

GLP compliance:

not specified

Remarks:

SAR estimation

Type of assay:

other: SAR estimation

Test material

Test material information

Constituent 1

Reference substance name:

Propionaldehyde

EC Number:

204-623-0

EC Name:

Propionaldehyde

Cas Number:

123-38-6

IUPAC Name:

propionaldehyde

Constituent 2

Reference substance name:

Butanal

IUPAC Name:

Butanal

Constituent 3

Reference substance name:

Butyraldehyde

EC Number:

204-646-6

EC Name:

Butyraldehyde

Cas Number:

123-72-8

IUPAC Name:

butyraldehyde

Constituent 4

Reference substance name:

Isobutylaldehyde

IUPAC Name:

Isobutylaldehyde

Constituent 5

Reference substance name:

Isobutyraldehyde

EC Number:

201-149-6

EC Name:

Isobutyraldehyde

Cas Number:

78-84-2

IUPAC Name:

2-methylpropanal

Constituent 6

Reference substance name:

Heptanal

EC Number:

203-898-4

EC Name:

Heptanal

Cas Number:

111-71-7

IUPAC Name:

heptanal

Constituent 7

Reference substance name:

Valeraldehyde

EC Number:

203-784-4

EC Name:

Valeraldehyde

Cas Number:

110-62-3

IUPAC Name:

valeraldehyde

Details on test material:

SAR estimation of structually related chemicals:
CAS: 78-84-2 Name: Isobutylaldehyde
CAS: 110-62-3 Name: valeraldehyde
CAS: 111-71-7 Name: Heptanal
CAS: 123-38-6 Name: Propionaldehyde
CAS: 123-72-8 Name: Butanal

Method

Statistics:

Subcategory structures (AMES Mutagenicity with and without S9 activation):
----------------------------------------------
CAS No.; Chem.Name; Structure; Endpoint value (-); Log_Kow_EPISUITE (-)
----------------------------------------------
78-84-2 Isobutylaldehyde C(=O)C(C)C -1.00 0.743
110-62-3 valeraldehyde C(=O)CCCC -1.00 1.31
111-71-7 Heptanal C(=O)CCCCCC -1.00 2.29
123-38-6 Propionaldehyde C(=O)CC -1.00 0.325
123-72-8 Butanal C(=O)CCC -1.00 0.816

Prediction statistic:
Number of data points, (N) = 5
Coeff. of determination, (R2, Q2) = N/A
Coeff. of determination, adj., (R2adj) = N/A
Residual standard deviation, (s) = 0.000
Fisher function, (F) = N/A
Square root of the average squared residual, (SDEC) = 0.000
95% of Residuals =< 0.000

Results and discussion

Any other information on results incl. tables

The mutagenic potential of 2-Methylbutanal was estimated using a read across strategy to five analogue structures. All are aldehydes that are linear or alpha branched (all saturated). The carbon structure is in the range of C3-C7 while the target molecule is C5. The five substances used for read across purpose show all negative results with and without S9 activation. It is therefore assumed that 2-Methylbutanal is also negative.

Subcategory structures:

----------------------------------------------

CAS No.; Chem.Name; Structure; Endpoint value (-); Log_Kow_EPISUITE (-)

----------------------------------------------

78-84-2 Isobutylaldehyde C(=O)C(C)C -1.00 0.743

110-62-3 valeraldehyde C(=O)CCCC -1.00 1.31

111-71-7 Heptanal C(=O)CCCCCC -1.00 2.29

123-38-6 Propionaldehyde C(=O)CC -1.00 0.325

123-72-8 Butanal C(=O)CCC -1.00 0.816

Prediction statistic:

Number of data points, (N) = 5

Coeff. of determination, (R2, Q2) = N/A

Coeff. of determination, adj., (R2adj) = N/A

Residual standard deviation, (s) = 0.000

Exiting data gap filling section:

Predicted value for "AMES-Salmonella Typhimurium TA 100","AMES-Salmonella Typhimurium TA 1535","AMES-Salmonella

Typhimurium TA 1537","AMES-Salmonella Typhimurium TA 1538","AMES-Salmonella Typhimurium TA 97","AMES-Salmonella

Typhimurium TA 98","E. coli WP2 uvrA" was accepted,

Predicted "AMES-Salmonella Typhimurium TA 100","AMES-Salmonella Typhimurium TA 1535","AMES-Salmonella Typhimurium

TA 1537","AMES-Salmonella Typhimurium TA 1538","AMES-Salmonella Typhimurium TA 97","AMES-Salmonella Typhimurium TA

98","E. coli WP2 uvrA" = -1.00 (-1.00 to -1.00; 95.0%)

Gaps filling approach = "Read-Across"

Approximation type = "Average"

Count of nearest neighbours = 5

Fisher function, (F) = N/A

Square root of the average squared residual, (SDEC) = 0.000

95% of Residuals =< 0.000

Applicant's summary and conclusion

Conclusions:

Interpretation of results (migrated information):
negative with metabolic activation
negative without metabolic activation

2-Methylbutanal is expected to be not mutagenic in bacteria (Ames test) with and without metabolic activation, based on the results of a structure-activity analysis obtained with the OECD Toolbox.