1,2-Benzenedicarboxylic acid, di-C16-18-alkyl esters

Eye irritation

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

Test material information

Constituent 1

Reference substance name:

1,2-Benzenedicarboxylic acid, di-C16-18-alkyl esters

EC Number:

290-580-3

EC Name:

1,2-Benzenedicarboxylic acid, di-C16-18-alkyl esters

Cas Number:

90193-76-3

Molecular formula:

C40H70O4, C42H74O4, C44H78O4

IUPAC Name:

1,2-Benzenedicarboxylic acid, di-C16-18(even numbered)-alkyl esters

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

Results

Results 1

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

Results 2

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