1-{4-[2-(benzyloxy)ethoxy]phenyl}-1,2-diphenylbutane-1,4-diol

Long-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

long-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

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:

Several computational tools are nowadays available for applying in silico approaches. Among them, for QSAR predictions the following was selected and used:
ECOSAR for the prediction of acute aquatic toxicity on (Daphnia) and chronic aquatic toxicity (Pimephales promelas)

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

1-(4-(2-(benzyloxy)ethoxy)phenyl)-1,2-diphenylbutane-1,4-diol

EC Number:

939-875-7

Molecular formula:

C31H32O4

IUPAC Name:

1-(4-(2-(benzyloxy)ethoxy)phenyl)-1,2-diphenylbutane-1,4-diol

Test organisms

Test organisms (species):

Daphnia magna

Study design

Test type:

not specified

Water media type:

not specified

Results and discussion

Effect concentrations

Key result

Duration:

0 min

Dose descriptor:

other: ChV

Effect conc.:

0.001 mg/L

Nominal / measured:

not specified

Details on results:

Applicability domain: Toxicity value determined from acute to chronic ratios. Weight of evidence approach only.
Reliability assessment: LITTLE RELIABLE

Any other information on results incl. tables

ECOSAR contains a library of class-based QSARs for predicting aquatic toxicity, overlaid with an expert decision tree for selecting the appropriate chemical class. The QSARs in ECOSAR are based on a linear mathematical relationship between the predicted log Kow values and the corresponding log of the measured toxicity values (mmol/L) for a suite of training set chemicals within each class of interest. The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2). For chronic exposures, the applicable log Kow range to derive reliable quantitative (numeric) values is extended up to log Kow 8.0. If the log Kow of the chemical exceeds 8.0 which generally indicate a poorly soluble chemical, “no effects at saturation” are expected in saturated solutions even with long-term exposures (Tolls et al., Integr Environ Assess Manag, 2009, 5(3),374-378). Molecular weight may also be considered to determine the absorption cut off limit for aquatic organisms. As the molecular weight of a chemical increases above 600, passive absorption through respiratory membranes decreases significantly. Therefore, for chemicals with molecular weights above 1000, it has been assumed that such absorption is negligible. Therefore, ECOSAR is not recommended for chemicals with molecular weights above 1000. ECOSAR assigned 1-(4-(2-(benzyloxy)ethoxy)phenyl)-1,2-diphenylbutane-1,4-diol to the class of benzyl alcohols predicting a ChV = 0.014 mg/L, however a remark was provided since the toxicity value was determined from a predicted SAR using established acute to chronic ratios, therefore this value was considered to be used for weight of evidence approach only. Therefore the prediction is to be considered LITTLE RELIABLE.

Applicant's summary and conclusion

Conclusions:

ECOSAR assigned 1-(4-(2-(benzyloxy)ethoxy)phenyl)-1,2-diphenylbutane-1,4-diol to the class of benzyl alcohols predicting a ChV = 0.014 mg/L, however a remark was provided since the toxicity value was determined from a predicted SAR using established acute to chronic ratios, therefore this value was considered to be used for weight of evidence approach only. Therefore the prediction is to be considered LITTLE RELIABLE.