Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
Type of information:
(Q)SAR
Adequacy of study:
other information
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Simulation of dermal absorption
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: software report
Title:
EPI Suite Version 4.0
Author:
EPA DERMWIN v2.00
Year:
2009
Bibliographic source:
U.S. Environmental Protection Agency, Office of Pollution Prevention and Toxics, Washington D.C., U.S.A.

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
other: OECD Series on Testing and Assessment No. 69 (Validation of QSAR)
Qualifier:
according to guideline
Guideline:
other: US EPA, 1992. Dermal Exposure Assessment: Principles and Applications. EPA/600/8-91-011B, Interim Report.
Principles of method if other than guideline:
Simulation of dermal absorption based on LogP and water solubility
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
1,3-dioxepane
EC Number:
208-015-6
EC Name:
1,3-dioxepane
Cas Number:
505-65-7
Molecular formula:
C5H10O2
IUPAC Name:
1,3-dioxepane

Results and discussion

Any other information on results incl. tables

Kp (est): 0.00105 cm/hr

CAS No.: 000505-65-7

SMILES : O(CCCCO1)C1

CHEM : 1,3-Dioxepane

MOL FOR: C5 H10 O2

MOL WT : 102.13

------------------------------ Dermwin v2.00 ----------------------------------

Log Kow (estimated) : 0.67

Log Kow (user-entered): 0.60 (used in Kp calculations)

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

Kp (predicted): 1.05e-003 cm/hr

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

Water Conc (mg/cm3): 2.6e+002 (entered by user)

Fraction Absorbed : 1.0000

DA(event): 3.66e-001 mg/cm2-event

(tau = 0.398 hr, t* = 0.956 hr)

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

DAD: 3.87e+001 mg/kg-day

Applicant's summary and conclusion