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Phenyltrifluoroborate - Positive - Out of Domain

Compound Details

Compound name: Phenyltrifluoroborate

Molecular formula: C6H5BF3

Average mass: 144.911

SMILES formula: C1=CC=CC=C1[B-](F)(F)F

In Silico Assessment 

The compound was assessed using the ICH M7 functionality in Nexus (v2.1) which contains the expert rule-based system Derek Nexus (v5.0) and the statistical-based system Sarah Nexus (v2.0). The following predictions were observed:

Mapping this onto Lhasa's Decision Matrix:


Likely to conclude positive
Lack of a second prediction suggests insufficient evidence to draw any other conclusion.

Prediction Details:

The following prediction details were gathered:

  • Derek Nexus – Positive (plausible) prediction based on alert 746: Arylboronic acid or derivative.

  • Sarah Nexus – Outside Domain prediction.

Derek Nexus Alert comments:

“This alert describes the activity of arylboronic acids and their esters (I), arylboroxines (II) and aryltrihaloboronate salts (III) in the Ames test. Activity in this assay has been observed for 52 compounds from a data set which contains 59 proprietary compounds donated by Lhasa Limited members and 13 published compounds [O'Donovan et al]. Examples include 2,4,6-tris(3,5-difluorophenyl)boroxine, 2-fluoro-6-methoxyphenylboronic acid and 4-cyanophenylboronic acid [O'Donovan et al].”

“The scope of this alert has been primarily defined by the activity of arylboronic acids in the Ames test. Corresponding arylboronic esters and arylboroxines have also been included in this alert, both on the basis of positive results obtained for these compounds and the fact that they are usually easily hydrolysed to the parent boronic acids [Hall]. Trihaloborate salts have also been included as a result of a positive response obtained for a trifluoroborate salt in the data set.”

Expert review:

The following is an expert assessment on the evidence gathered:

Derek Nexus

  • Derek gives a plausible prediction. The comments explain that a trihaloborate salt in the data set gives a positive response and so it is reasonable to assume a trifluoroborate could have a positive outcome.


Sarah Nexus

  • The trifluoroborate group is outside the training set domain so no prediction is given.

Expert call:

Having reviewed the prediction details, the following call has been suggested:

Positive – Derek Nexus made a confident positive prediction and Sarah Nexus an outside domain prediction. The alert that has fired in Derek Nexus has a clear rationale and strong supporting evidence. There is no evidence in Sarah that supports the overturning of the Derek prediction.

 

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