Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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EC number: 700-261-7 | CAS number: 4427-96-7
Categories
- Category name:
- Read across_Category_in vitro gene mutation study in mammalian cells_VEC
Justifications and discussions
- Category definition:
- in vitro gene mutation study in mammalian cells
- Category description:
- log Kow: from 0.382 to 1.52 target chemical is in domain
- Category rationale:
- REPORTING FORMAT FOR THE CATEGORY APPROACH
[Please provide information for all of the points below. Should you wish to add supporting documents, please attach the document(s) in the field 'Reports', and indicate this in the appropriate point.]
1. CATEGORY HYPOTHESIS
By using different grouping methods to group chemicals into chemical categories according to different measures of similarity so that within a category a QSAR model can be established. We select profiles related to generic toxicity, including DNA alerts for AMES, CA and MNT by OASIS, in vivo mutagenicity (Micronucleus) alerts by ISS, in vitro mutagenicity (Ames test) alerts by ISS and DART scheme. Besides, generic toxicity depends on the solubility, shape and reactivity of the chemicals. Therefore, we select "logkow" to describe solubility, Substance type and Structure similarity to describe the shape of molecule, Protein binding by OECD to describe the reactivity.
2. CATEGORY JUSTIFICATION
Reliable predicted value obtained by the OECD QSAR Toolbox 4.5 SP1 using Read-across within category members.The prediction fulfilling the OECD criteria for the validation of QSAR models with respect to • a defined endpoint • unambiguous algorithm • a defined domain of applicability • appropriate measure of goodness-of-fit, robustness and predictivity • a mechanistic interpretation.
OECD Principle 1 - Defined endpoint: Human Health Hazards -> Genetic Toxicity -> in Vitro -> Mammalian Cell Gene Mutation Assay -> in vitro gene mutation study in mammalian cells -> Chinese hamster Ovary (CHO)mouse lymphoma L5178Y cells -> With and Without.
OECD principle 2 - Unambiguous algorithm: takes the highest mode value from the 4 nearest 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
OECD principle 3 - Applicability domain
Database(s) used:
- ECHA REACH
Category boundaries (applicability domain):
- Active descriptor(s) range:
- log Kow: from 0.382 to 1.52 target chemical is in domain
- Response range:
- in Vitro Mammalian Cell Gene Mutation Test Using The Hprt and Xprt Genes: negative (x4)
Profilers:
- No alert found (DNA alerts for AMES, CA and MNT by OASIS) (primary grouping) target chemical is in domain
- in vitro mutagenicity (Ames test) alerts by ISS (subcategorization) target chemical is in domain
- Structure similarity (subcategorization)
· Mode: Hologram, CombineAllFeatures
· Measure: Dice
· Molecular features: AtomCenteredFragments
· Atom characteristics: AtomType,
CountHAttached, Hybridization
· Differ from target by: At least one category
· Removed categories: [0%,10%); [10%,20%)
- in vivo mutagenicity (Micronucleus) alerts by ISS (subcategorization) target chemical is in domain
- Protein binding by OECD (subcategorization) target chemical is in domain
- DART scheme (subcategorization) target chemical is in domain
- Substance type (subcategorization) target chemical is in domain
OECD principle 4 - Uncertainty of the prediction:
The prediction is based on 4 values, 4 of them (100%) equal to predicted value
Prediction confidence is measured by the p-value: 0.0123
OECD principle 5 - Chemical and biological mechanisms
No alert found (DNA alerts for AMES, CA and MNT by OASIS) (primary grouping): No alert found
in vitro mutagenicity (Ames test) alerts by ISS (subcategorization): No alert found
Structure similarity (subcategorization): [90%,100%]
in vivo mutagenicity (Micronucleus) alerts by ISS (subcategorization): H-acceptor-path3-H-acceptor
Protein binding by OECD (subcategorization): No alert found
DART scheme (subcategorization): Not known precedent reproductive and developmental toxic potential
Substance type (subcategorization): Discrete chemical; Mono constituent (predefined); Organic
3. APPLICABILITY DOMAIN OF THE CATEGORY
log Kow: from 0.382 to 1.52 target chemical is in domain
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