Registration Dossier

Administrative data

Endpoint:
skin sensitisation
Remarks:
other: in silico prediction
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2010
Reliability:
1 (reliable without restriction)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2010
Report Date:
2010

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: OECD Series on Testing and Assessment No. 69
Principles of method if other than guideline:
GUIDANCE DOCUMENT ON THE VALIDATION OF (QUANTITATIVE) STRUCTURE-ACTIVITY RELATIONSHIP [(Q)SAR] MODELS
GLP compliance:
no
Type of study:
other: QSAR

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
the endpoint information of the 1,1-cyclohexanediacetic acid monoamide (CAM) was used to predict the same endpoints for the target cyclohexanediacetic acid (CDA)

Results and discussion

Any other information on results incl. tables

Since read-across represents a limited and ad hoc approach to grouping, it is important to provide supporting information that reinforces the case for the read-across. Thus, in addition to the endpoint being read-across, it is considered also useful to show that the analog and the target are (qualitatively or quantitatively) similar with respect to additional properties, relevant to the endpoint. A number of physicochemical properties were identified as relevant for the skin sensitization, as mentioned in G. Patlewicz et al. (G. Patlewicz et al., QSAR Comb.Sci., 27, 2008,1, 60 – 76). These properties include hydrophobicity, molecular size and polar surface area (PSA), which model partition related effects in skin sensitization, together with polarizability and molecular refractivity which may relate to the reactivity or electrophilicity of the chemicals. CAM and CDA were compared with respect to these physicochemical properties as illustrated in the table below.

Structure

MW

LogP ± error

PSA

Polariz.

(10-24cm3)

Molar refractivity

(cm3)

CAM

199.25

0.71 ± 0.26

80.39

20.36

51.36

CDA

200.23

1.27 ± 0.24

74.6

19.57

49.36

It can be noticed that CAM and CDA are similar with respect to the compared physicochemical properties.

It can be concluded that the two structures are similar enough with respect to the physicochemical properties relevant to skin sensitization to support the read-across.

Conclusions:

The identified analog, i.e. 1,1-cyclohexanediacetic acid monoamide (CAM), can be considered structurally sufficient similar to the target, cyclohexanediacetic acid (CDA), to apply the read-across approach. In addition, the read-across between CAM and CDA is further supported by their similarity with respect to the physicochemical properties relevant to the skin sensitization. Therefore, the experimental test result on the skin sensitization of 1,1-cyclohexanediacetic acid monoamide (CAM) (CERB study n. 20030215ST) can be read-across to CDA, concluding that CDA is not sensitizing for skin.

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information
Conclusions:
The test substance in not sensitising for skin.