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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

Diss Factsheets

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:
2016

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSARs R.6

Test material

Constituent 1
Chemical structure
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
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