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EC number: 208-419-2 | CAS number: 527-60-6
Dermal absorption
Administrative data
- Endpoint:
- dermal absorption, other
- Remarks:
- in silico prediction
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- September 2016
- 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 limited documentation / justification
- Justification for type of information:
- Please refer to the attached document and also to the weblink:
https://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface
Data source
Reference
- Reference Type:
- other: summary report of DERMWIN v.2.02 module estimation (Episuite v.4.11)
- Title:
- Unnamed
- Year:
- 2 016
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
Test material
- Reference substance name:
- 2,4,6-trimethylphenol
- EC Number:
- 208-419-2
- EC Name:
- 2,4,6-trimethylphenol
- Cas Number:
- 527-60-6
- Molecular formula:
- C9H12O
- IUPAC Name:
- 2,4,6-trimethylphenol
Constituent 1
- Specific details on test material used for the study:
- Oc(c(cc(c1)C)C)c1C
Test animals
- Species:
- other: in silico prediction of human dermal absorption
Results and discussion
Percutaneous absorption
- Key result
- Parameter:
- other: Kp
- Absorption:
- 0.018 cm/h
- Remarks on result:
- other: in silico prediction
- Remarks:
- DERMWIN v.2.02
Any other information on results incl. tables
Kp (est): 0.0176 cm/hr CAS No.: 000527-60-6 SMILES : Oc(c(cc(c1)C)C)c1C
CHEM : Phenol, 2,4,6-trimethyl- MOL FOR: C9 H12 O1
MOL WT : 136.20
------------------------------ Dermwin v2.02 ----------------------------------
Log Kow (estimated) : 3.15
Log Kow (user-entered): 2.73 (used in Kp calculations)
GENERAL Equation: log Kp = -2.80 + 0.66 log Kow - 0.0056 MW
Kp (predicted): 0.0176 cm/hr
Dermally Absorbed Dose per Event for Organic Compounds - Water Contact: Water Conc (mg/cm3): 1.54 (estimated by program)
Fraction Absorbed : 1.0000 DA(event): 0.0448 mg/cm2-event (using eqn 3.2 & 3.3) (tau = 0.618 hr, t* = 1.48 hr) Dermally Absorbed Dose (70.00 kg Human) - Water Contact: DAD: 4.73 mg/kg-day (using eqn 3.1) using: SA: 18000.0 cm2 (skin surface area) EV: 1.00 event/day (event freq) ED: 30.0 years (exposure duration) EF: 350.0 day/year (exposure freq) BW: 70.00 kg (body weight) AT: 25550.00 days (averaging time)
Applicant's summary and conclusion
- Conclusions:
- DERMWIN v.2.02 module estimation (Episuite v.4.11):
Kp (predicted): 0.0176 cm/hr
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