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Toxicological information

Specific investigations: other studies

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Administrative data

Endpoint:
mechanistic studies
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: in silico model, reliability of limited significance

Data source

Reference
Reference Type:
publication
Title:
Calculating the dermal flux of chemicals with OELs based on their molecular structure: An attempt to assign the skin notation
Author:
Kupczewska-Dobecka M, Jakubowski M, Czerczak S
Year:
2010
Bibliographic source:
Environmental Toxicology and Pharmacology 30 (2010) 95–102

Materials and methods

Principles of method if other than guideline:
The permeability coefficient and dermal penetration rates (flux value) for 112 chemicals with occupational exposure limits (OELs) was calculated according to the LFER (linear free-energy relationship) model using published methods. To assign skin notations based on each chemical’s molecular structure was also attempted.
GLP compliance:
no
Type of method:
other: in silico model
Endpoint addressed:
dermal absorption

Test material

Constituent 1
Reference substance name:
95-58-7
IUPAC Name:
95-58-7
Details on test material:
not applicable - in silico model

Test animals

Species:
other: not applicable - in silico model
Strain:
other: not applicable - in silico model

Administration / exposure

Route of administration:
other: not applicable - in silico model
Vehicle:
other: not applicable - in silico model
Duration of treatment / exposure:
not applicable - in silico model
Frequency of treatment:
not applicable - in silico model
Post exposure period:
not applicable - in silico model
No. of animals per sex per dose:
not applicable - in silico model

Results and discussion

Details on results:
Chemical CAS No. OEL [mg/l] Fl* [mg/cm2/h] Log Kp ABR [cm/h] Fl ABR [mg/cm2 /h] Fl*/Fl
o-Cresol 108-39-4 0.0220 0.0165 −1.6610 0.5457 0.0302 m-Cresol 95-48-7 0.0220 0.0165 −1.6610 0.5129 0.0322 p-Cresol 106-44-5 0.0220 0.0165 −1.6610 0.5239 0.0315

-fluxes (Fl, mg/cm2/h) and permeability coefficient values (Log Kp cm/h), calculated from the Abraham and Martins model
-critical fluxes (Fl*, mg/cm2h) and the critical flux to calculated flux (Fl*/Fl) ratio

Applicant's summary and conclusion

Executive summary:

The permeability coefficient and dermal penetration rates (flux value) for 112 chemicals with occupational exposure limits (OELs) was calculated according to the LFER (linear free-energy relationship) model using published methods.