Registration Dossier

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

Reference
Name:
Unnamed
Type:
Constituent
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