Registration Dossier
Registration Dossier
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EC number: 246-619-1 | CAS number: 25103-58-6
Dermal absorption
Administrative data
- Endpoint:
- dermal absorption, other
- Remarks:
- QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Dermwin (v 2.01) in Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11.
- Author:
- US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- Year:
- 2 017
- Bibliographic source:
- https://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface#models
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- The Dermal Permeability Coefficient Program (DERMWIN) v2.00 estimates the dermal permeability coefficient (Kp), the dermally absorbed dose per event (DAevent) and Dermal Absorbed Dose (DAD) of organic compounds via water contact.
Test material
- Reference substance name:
- tert-dodecanethiol
- EC Number:
- 246-619-1
- EC Name:
- tert-dodecanethiol
- Cas Number:
- 25103-58-6
- Molecular formula:
- C11H24S to C13H28S
- IUPAC Name:
- 2-methylundecane-2-thiol
Constituent 1
- Specific details on test material used for the study:
- SMILES (used for QSAR prediction): C(C)(C)(S)C(C)(C)C(C)(C)C(C)C
Results and discussion
Percutaneous absorption
- Parameter:
- rate
- Remarks:
- Kp (est)
- Absorption:
- 13.5 cm/h
Any other information on results incl. tables
Kp (est): 13.5 cm/hr
SMILES : C(C)(C)(S)C(C)(C)C(C)(C)C(C)C
CHEM :
MOL FOR: C12 H26 S1
MOL WT : 202.40
------------------------------ Dermwin v2.01 ----------------------------------
Log Kow (estimated) : 5.77
Log Kow (user-entered): 7.63 (used in Kp calculations)
GENERAL Equation: log Kp = -2.80 + 0.66 log Kow - 0.0056 MW
Kp (predicted): 1.35e+001 cm/hr
Dermally Absorbed Dose per Event for Organic Compounds - Water Contact:
Water Conc (mg/cm3): 1.3e-005 (estimated by program)
Fraction Absorbed : 1.0000
DA(event): 4.44e-004 mg/cm2-event (using eqn 3.2 & 3.3)
(tau = 1.45 hr, t* = 6.82 hr)
Dermally Absorbed Dose (70 kg Adult) - Water Contact:
DAD: 4.69e-002 mg/kg-day (using eqn 3.1)
Applicant's summary and conclusion
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