Registration Dossier
Registration Dossier
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EC number: 226-827-9 | CAS number: 5495-84-1
Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics, other
- Remarks:
- G.I. human passive absorption
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with national standard methods with acceptable restrictions
Data source
Referenceopen allclose all
- Title:
- Danish (Q)SAR Database
- Author:
- Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark
- Year:
- 2 017
- Bibliographic source:
- http://qsar.food.dtu.dk
- Reference Type:
- publication
- Title:
- Predicting passive intestinal absorption using a single parameter
- Author:
- Sanghvi T, Ni N, Mayersohn M, Yalkowsky SH
- Year:
- 2 003
- Bibliographic source:
- QSAR and Combinatorial Science, 22(2)2:247-257
- Reference Type:
- publication
- Title:
- A ‘Rule of Unity’ for Human Intestinal Absorption
- Author:
- Yalkowsky SH, Johnson JL, Sanghvi T, Machatha SG
- Year:
- 2 006
- Bibliographic source:
- Pharm Res.; 23(10):2475-81
Materials and methods
- Objective of study:
- absorption
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Model to predict either high or low fraction absorbed for an orally administered, passively transported substance on the basis of a new absorption parameter. The model includes only two inputs: the octanol-water partition coefficient (Kow) and the dimensionless oversaturation number (OLumen). The latter is the ratio of the concentration of drug delivered to the gastro-intestinal (GI) fluid to the solubility of the compound in that environment.
Test material
- Reference substance name:
- 2-isopropyl-9H-thioxanthen-9-one
- EC Number:
- 226-827-9
- EC Name:
- 2-isopropyl-9H-thioxanthen-9-one
- Cas Number:
- 5495-84-1
- Molecular formula:
- C16H14OS
- IUPAC Name:
- 2-isopropyl-9H-thioxanthen-9-one
Constituent 1
- Specific details on test material used for the study:
- SMILES (used for QSAR prediction): c12C(=O)c3c(ccc(C(C)C)c3)Sc1cccc2
Test animals
- Species:
- other: Human
Administration / exposure
- Route of administration:
- oral: unspecified
Results and discussion
Main ADME resultsopen allclose all
- Type:
- absorption
- Results:
- Absorption from gastrointestinal tract for 1 mg dose: 100%
- Type:
- absorption
- Results:
- Absorption from gastrointestinal tract for 1000 mg dose: 50%
Applicant's summary and conclusion
- Conclusions:
- Using a model to predict either high or low fraction absorbed for an orally administered, passively transported substance, the rates of absorption were 100% and 50% for a dose of 1 and 1000 mg respectively (Danish (Q)SAR Database).
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