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Diss Factsheets

Administrative data

Endpoint:
additional ecotoxicological information
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
Title:
Unnamed
Year:
2010

Materials and methods

Test guideline
Guideline:
other: QSAR
GLP compliance:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
Benzoin
EC Number:
204-331-3
EC Name:
Benzoin
Cas Number:
119-53-9
Molecular formula:
C14H12O2
IUPAC Name:
2-hydroxy-1,2-diphenylethanone

Results and discussion

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

==============================

SMILES : O=C(c(cccc1)c1)C(O)c(cccc2)c2

CHEM  : Ethanone, 2-hydroxy-1,2-diphenyl-

MOL FOR: C14 H12 O2

MOL WT : 212.25

--------------------------- KOCWIN v2.00 Results ---------------------------

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 7.788

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.6595

        Fragment Correction(s):

                 1  Ketone (-C-CO-C-) ................... : -1.1290

                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179

        Corrected Log Koc .................................. : 2.2126

 

                        Estimated Koc: 163.1 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (experimental DB) ......................... : 2.13

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.1033

        Fragment Correction(s):

                 1  Ketone (-C-CO-C-) ................... : 0.1956

                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114

        Corrected Log Koc .................................. : 1.8874

 

                        Estimated Koc: 77.16 L/kg  <===========

Applicant's summary and conclusion