bis[2-(2-butoxyethoxy)ethyl] succinate

Genetic toxicity: in vitro

Administrative data

Endpoint:

genetic toxicity in vitro

Remarks:

Type of genotoxicity: gene mutation

Type of information:

migrated information: read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: OECD toolbox read-across,acceptable well documented and validated QSAR model

Data source

Reference

Reference Type:

other: software

Title:

Unnamed

Year:

2012

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Guidance on information requirements and chemical safety assessment Chapter R6: QSARs and grouping of chemicals , may 2008

GLP compliance:

no

Type of assay:

other: QSAR /read across modeled data

Test material

Test material information

Constituent 1

Reference substance name:

Butyl butyrate

EC Number:

203-656-8

EC Name:

Butyl butyrate

Cas Number:

109-21-7

IUPAC Name:

butyl butyrate

Constituent 2

Reference substance name:

17455-21-9

Cas Number:

17455-21-9

IUPAC Name:

17455-21-9

Constituent 3

Reference substance name:

Tetracosahydrodibenz[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosin

EC Number:

241-474-0

EC Name:

Tetracosahydrodibenz[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosin

Cas Number:

17455-23-1

IUPAC Name:

tetracosahydrodibenzo[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosine

Constituent 4

Reference substance name:

2-(2-butoxyethoxy)ethyl 6-propylpiperonyl ether

EC Number:

200-076-7

EC Name:

2-(2-butoxyethoxy)ethyl 6-propylpiperonyl ether

Cas Number:

51-03-6

IUPAC Name:

5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxole

Constituent 5

Reference substance name:

Dibutyl adipate

EC Number:

203-350-4

EC Name:

Dibutyl adipate

Cas Number:

105-99-7

IUPAC Name:

dibutyl adipate

Constituent 6

Reference substance name:

Dibutyl phthalate

EC Number:

201-557-4

EC Name:

Dibutyl phthalate

Cas Number:

84-74-2

IUPAC Name:

dibutyl phthalate

Constituent 7

Reference substance name:

1,4-dioxacycloheptadecane-5,17-dione

EC Number:

203-347-8

EC Name:

1,4-dioxacycloheptadecane-5,17-dione

Cas Number:

105-95-3

IUPAC Name:

1,4-dioxacycloheptadecane-5,17-dione

Constituent 8

Reference substance name:

1,4,7,10-tetraoxacyclododecane

EC Number:

206-036-5

EC Name:

1,4,7,10-tetraoxacyclododecane

Cas Number:

294-93-9

IUPAC Name:

1,4,7,10-tetraoxacyclododecane

Constituent 9

Reference substance name:

1,4,10,13-pentaoxacyclopentadecane

EC Number:

251-379-6

EC Name:

1,4,10,13-pentaoxacyclopentadecane

Cas Number:

33100-27-5

IUPAC Name:

1,4,7,10,13-pentaoxacyclopentadecane

Results and discussion

Test results

Species / strain:

S. typhimurium TA 1535, TA 1537, TA 98 and TA 100

Metabolic activation:

with and without

Genotoxicity:

negative

Additional information on results:

-prediction approach : read across among category members Experimental values for the target substance were not used in prediction calculations
-calculation approach : taking highest mode value from 5 nearest neighbours
-descriptor: log KOW bis(2-(2-butoxyethoxy)ethyl)butanedionate :2.25
-prediction confidence is measured by p-value= 5.65E-06( very strong confidence)
-predicted value "gene mutation= negative" corresponds to low on the scfale of negative aquivocal and positive.
-Profilling results foer the target substance: DNA binding byOASIS v.1.2, DNA binding by OECD, Estrogen Receptor binding, OECD HPV chemical categories,Protein binding by OASIS v1.2, Protein binding by OECD.Protein binding potency, Superfragments, toxic hazard classification by cramer, toxic hazard classification by cramer (with extensions), US-EPA new chemical categories.

Any other information on results incl. tables

chemical nr 1 log kow 2.83 negative

chemical nr 2 logkow3.72 negative

chemical nr 3 log kow 0.760 negative

chemical nr 4 log kow 4.29 negative

chemical nr 5 log kow 4.29 negative

chemical nr 6 log kow 4.33 negative

chemical nr 7 log kow 4.61 negative

chemical nr 7 log kow 4.71 negative

chemical nr 8 log kow -0.870 negative

chemical nr 9 log kow -1.14 negative

Applicant's summary and conclusion

Conclusions:

Interpretation of results (migrated information):
negative

The predicted value for bis(2-butoxyethoxy)ethyl)butanedioate for gene mutation tests, usisng Salmonella typhimurium, is negative

Executive summary:

For the determination of the bacterial reverse mutation ( salmonella typhimurium) potential of bis(butoxyethoxyethyl)butanedioate , OECD QSAR toolbox was used .Dor the predicyopn read across among category members was applied and 5 nearest neighbours were taken. Log Kow was taken into account as descriptor. For the target compound, log kow was 2.25 and the neighbours were within kow range of 0.76 - 4.29.