3-(diethylamino)-7-imino-7H-[1]benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile

Genetic toxicity: in vitro

Administrative data

Endpoint:

in vitro gene mutation study in bacteria

Remarks:

QSAR record based on in vitro gene mutation data in bacteria

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

Remarks:

Data predicted by OECD Toolbox v4.1. OECD Toolbox uses a valid estimation method; the substance was found to fall in the applicability domain of this method and results are considered relevant for risk assessment

Justification for type of information:

1. SOFTWARE
QSAR Toolbox

2. MODEL (incl. version number)
QSAR Toolbox 4.1
Database version: 4.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS#: 52372-39-1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: gene mutation
see attachement

5. APPLICABILITY DOMAIN
The prediction is valid, as the test substance lies well within in applicability domain.
see attachement

6. ADEQUACY OF THE RESULT
see attachement

Data source

Reference

Reference Type:

other: Prediction of gene mutation

Title:

Unnamed

Year:

2020

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

3-(diethylamino)-7-imino-7H-[1]benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile

EC Number:

257-885-3

EC Name:

3-(diethylamino)-7-imino-7H-[1]benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile

Cas Number:

52372-39-1

Molecular formula:

C23H19N5O

IUPAC Name:

17-(diethylamino)-11-imino-14-oxa-3,10-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaene-12-carbonitrile

Test material form:

solid: particulate/powder

Results and discussion

Test results

Key result

Species / strain:

not specified

Metabolic activation:

with and without

Genotoxicity:

negative

Additional information on results:

Predicted endpoint: gene mutation, Gene mutation; No effect specified; No species specified; No duration specified; No guideline specified
Predicted value: Negative
Unit/scale: Gene mutation I
Data gap filling method: Read-across analysis

Prediction details (I)
Predicted value: Negative
Predicted endpoint (OECD Principle 1 - Defined endpoint): Human Health Hazards -> Genetic Toxicity -> Gene mutation
Calculation approach (OECD principle 2 - Unambiguous algorithm): takes the highest mode value from the nearest 5 neighbours
Active descriptor: log Kow (calculated)
Data usage: All values (When multiple values are available for the same chemical, all of them are taken individually in prediction calculations)

Prediction details (II)
Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction):
The prediction is based on 32 values, 28 of them (87.5%) equal to predicted value
Prediction confidence is measured by the p-value: 3.33E-10

Target profiles
(OECD principle 5 - Chemical and biological mechanisms)
Profiles used for grouping/subcategorization
DNA binding by OASIS (primary grouping) SN1
Ionization at pH = 7.4 (subcategorization) No pKa value; No pKb value
log Kow (calculated): 2.08

Analogue(s) selection
(OECD principle 3 - Applicability domain)
Database(s) used:
- Bacterial mutagenicity ISSSTY
Category boundaries (applicability domain):
- Active descriptor(s) range:
- log Kow: from 0.75 to 3.12 target chemical is in domain
- Response range:
- Gene mutation: from Negative to Positive
Profilers:
- DNA binding by OASIS (primary grouping) target chemical is in domain
- Ionization at pH = 7.4 (subcategorization) target chemical is in domain
Additional data pruning:
Data inconsistency filter 66 value(s) from 13 chemical(s)
Manually eliminated data points:
none

Remarks on result:

no mutagenic potential (based on QSAR/QSPR prediction)

Applicant's summary and conclusion

Conclusions:

Based on the QSAR prediction results, the test substance has no mutagenic properties

Executive summary:

Predicted endpoint: gene mutation, Gene mutation; No effect specified; No species specified; No duration specified; No guideline specified

Predicted value: Negative

Unit/scale: Gene mutation I

Data gap filling method: Read-across analysis

Prediction details (I)

Predicted value: Negative

Predicted endpoint (OECD Principle 1 - Defined endpoint): Human Health Hazards -> Genetic Toxicity -> Gene mutation

Calculation approach (OECD principle 2 - Unambiguous algorithm): takes the highest mode value from the nearest 5 neighbours

Active descriptor: log Kow (calculated)

Data usage: All values (When multiple values are available for the same chemical, all of them are taken individually in prediction calculations)

Prediction details (II)

Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction):

The prediction is based on 32 values, 28 of them (87.5%) equal to predicted value

Prediction confidence is measured by the p-value: 3.33E-10

Target profiles

(OECD principle 5 - Chemical and biological mechanisms)

Profiles used for grouping/subcategorization

DNA binding by OASIS (primary grouping) SN1

Ionization at pH = 7.4 (subcategorization) No pKa value; No pKb value

log Kow (calculated): 2.08

Analogue(s) selection

(OECD principle 3 - Applicability domain)

Database(s) used:

- Bacterial mutagenicity ISSSTY

Category boundaries (applicability domain):

- Active descriptor(s) range:

 - log Kow: from 0.75 to 3.12 target chemical is in domain

- Response range:

 - Gene mutation: from Negative to Positive

Profilers:

 - DNA binding by OASIS (primary grouping) target chemical is in domain

 - Ionization at pH = 7.4 (subcategorization) target chemical is in domain

Additional data pruning:

 Data inconsistency filter 66 value(s) from 13 chemical(s)

Manually eliminated data points:

 none