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Toxicological information

Dermal absorption

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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:
2017
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

1
Chemical structure
Reference substance name:
Butyl 4,4-bis(tert-butyldioxy)valerate
EC Number:
213-626-6
EC Name:
Butyl 4,4-bis(tert-butyldioxy)valerate
Cas Number:
995-33-5
Molecular formula:
C17H34O6
IUPAC Name:
butyl 4,4-bis(tert-butylperoxy)pentanoate
Specific details on test material used for the study:
SMILES : C(=O)(CCC(C)(OOC(C)(C)C)OOC(C)(C)C)OCCCC

Results and discussion

Percutaneous absorption
Parameter:
rate
Remarks:
Kp
Absorption:
0.384 cm/h
Remarks on result:
other:

Any other information on results incl. tables

                 Kp (est): 0.384 cm/hr

SMILES : O=C(CCC(C)(OOC(C)(C)C)OOC(C)(C)C)OCCCC

CHEM   : butyl 4,4-bis(tert-butyldioxy)valerate

MOL FOR: C17 H34 O6

MOL WT : 334.46

------------------------------ Dermwin v2.01 ----------------------------------

Log Kow  (estimated)  :  6.42

Log Kow (experimental):  not available

GENERAL Equation:   log Kp = -2.80 + 0.66 log Kow - 0.0056 MW

   Kp (predicted): 3.84e-001  cm/hr

Dermally Absorbed Dose per Event for Organic Compounds - Water Contact:

  Water Conc (mg/cm3): 2.5e-005  (estimated by program)

  Fraction Absorbed  : 1.0000

  DA(event):  5.79e-005 mg/cm2-event (using eqn 3.2 & 3.3)

                  (tau = 8.01 hr,  t* = 33.6 hr)

Dermally Absorbed Dose (70 kg Adult) - Water Contact:

  DAD:  6.12e-003 mg/kg-day (using eqn 3.1)

Applicant's summary and conclusion