Registration Dossier

Administrative data

Endpoint:
dermal absorption
Type of information:
(Q)SAR
Adequacy of study:
other information
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Software Report
Title:
Estimation Programs Interface for Microsoft Windows, 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:
other: OECD Series on Testing and Assessment No. 69 (Validation of QSAR)
Qualifier:
according to
Guideline:
other: USEPA. 1992.  Dermal Exposure Assessment: Principles and Applications.  EPA/600/8-91-011B, January 1992, Interim Report.  U.S. Environmental Protection Agency, Exposure Assessment Group, Office of Health and Environmental Assessment, Washington, DC, USA
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.
The Kp, DAevent and DAD estimation methodology was taken directly from the US EPA document (and supplemental Excel spreadsheet):
USEPA. 2004.  Risk Assessment Guidance for Superfund (RAGS), Volume I: Human Health Evaluation Manual (Part E, Supplemental Guidance for Dermal Risk Assessment) Interim.  Document and spreadsheet available online at:http://www.epa.gov/oswer/riskassessment/ragse/index.htm
The estimation methodology in DERMWIN v2.00 is an update of the method and equations used in previous versions of DERMWIN that were based on the U.S. EPA document "Dermal Exposure Assessment: Principles and Applications" (USEPA, 1992).
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Any other information on results incl. tables

Kp (est): 0.015 cm/hr

SMILES : O=S(=O)(c(ccc(c1)CL)c1)c(ccc(c2)CL)c2

CHEM : Benzene, 1,1'-sulfonylbis 4-chloro-

MOL FOR: C12 H8 CL2 O2 S1

MOL WT : 287.16

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

Log Kow (estimated) : 3.90

Log Kow (user-entered): 3.90 (used in Kp calculations)

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

Kp (predicted): 1.50e-002 cm/hr

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

Water Conc (mg/cm3): 0.00086 (entered by user)

Fraction Absorbed : 1.0000

DA(event): 7.42e-005 mg/cm2-event (using eqn 3.2 & 3.3)

(tau = 4.35 hr, t* = 10.4 hr)

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

DAD: 7.84e-003 mg/kg-day (using eqn 3.1)

Remark:

tau = event duration

t* = time to reach stady state.

Applicant's summary and conclusion

Conclusions:
The dermal permeability coefficient (Kp), the dermally absorbed dose per event (DAevent) and Dermal Absorbed Dose (DAD) are calculated by QSAR.
Executive summary:

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.

The following values were obtained on the bases of the maximum water solubility of DCDPS (i.e. 0.86 mg/L):

  • Kp (est.): 0.015 cm/hr
  • DA(event): 7.42 • 10-5 mg/cm²-event (duration 4.35 h, time to reach steady state 10.4 h)
  • DAD: 7.84 µg/kg-day (70 kg adult, water contact)