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Toxicological information

Eye irritation

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Administrative data

Endpoint:
eye irritation
Remarks:
other: Qualitative SAR based on structural alerts and PC data
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Qualitative SAR based on structural alerts and PC data
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2013
Report Date:
2013

Materials and methods

Principles of method if other than guideline:
Determination with the OECD QSAR Toolbox v3.1 whether inclusion rules (based on structural alerts) and exclusion rules (based on PC parameters) for eye irritation/corrosion are fulfilled for 1,2-Benzenedicarboxylic acid, di-C16-18-alkyl esters
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material (as cited in study report): 1,2-Benzenedicarboxylic acid, di-C16-18-alkyl esters
- Analytical purity: not applicable

Test animals / tissue source

Species:
other: not applicable
Strain:
other: not applicable

Test system

Vehicle:
other: not applicable
Controls:
other: not applicable
Duration of treatment / exposure:
not applicable
Observation period (in vivo):
not applicable
Number of animals or in vitro replicates:
not applicable

Results and discussion

In vivo

Resultsopen allclose all
Irritation parameter:
other: inclusion rules (based on structural alerts)
Basis:
other: 1,2-Benzenedicarboxylic acid, di-C16-18-alkyl esters
Remarks on result:
other: no alerts were detected
Irritation parameter:
other: exclusion rules (based on PC parameters)
Basis:
other: 1,2-Benzenedicarboxylic acid, di-C16-18-alkyl esters
Remarks on result:
other: not classified as R34, R35, R36 and R41

Any other information on results incl. tables

Table 1. Physico-chemical data of 1,2-Benzenedicarboxylic acid, di-C16-18-alkyl esters,on which the eye irritation/corrosion potential is predicted

UVCB substance

Molecular weight range [g/mol]

log Kow

Melting point
[°C]

Water solubility [mg/L, 20 °C]

1,2-Benzenedicarboxylic acid, di-C16-18-alkyl esters (CAS 90193-76-3)

614.98 (a)- 671.09 (b)

16.40 (a) - 18.36 (b)
(calc)

40 - 47
(exp)

< 0.05 mg/L at pH 6.84
(exp)

exp = experimental; calc = calculated; (a) = C16/16 dialkyl ester component; (b) = C18/18 dialkyl ester component

Table 2. Rules applied for the prediction of the eye irritation/corrosion potential of 1,2-Benzenedicarboxylic acid, di-C16-18-alkyl esters

Rule

Class of substances

Positive for:

If positive, than NOT:

log Kow > 9

all

UVCB substance and its dialkyl esters components

R34, R35, R36, R41

WS < 0.02 mg/L

all

all dialkyl esters components of the UVCB substance

R41

WS < 0.005 mg/L

all

all dialkyl esters components of the UVCB substance

R36

WS < 0.1 mg/L

C, H, O only

UVCB substance and its dialkyl esters components

R34, R35, R36, R41

MW > 650

all

C18/18 dialkyl esters component of the UVCB substance

R36

MW > 380

C, H, O only

UVCB substance and its dialkyl esters components

R34, R35, R36, R41

MP > 200 °C

all

none

R34 or R35

MP > 55 °C

C, H, O only

none

R34 or R35

WS = water solubility; MP = melting point; MW = molecular weight

Applicant's summary and conclusion

Interpretation of results:
other: not classified as R34, R35, R36 and R41
Remarks:
Criteria used for interpretation of results: other: Qualitative SAR based on structural alerts and PC data