Our work

It is very common to find gaps in physico-chemical and (eco)toxicological data sets, which preclude confident hazard and risk assessment. Testing on vertebrate animals has ethical concerns across all sectors, and is banned for cosmetics marketed in Europe. Laboratory animal studies are in any case often undesirable for more mundane reasons such as time and costs. Where possible, we strive to help clients fill data gaps without a potentially costly and animal-intensive trip to the testing laboratory.

Computer models have been developed to predict the toxicological characteristics of an untested compound based on knowledge of the activity of others. (Q)SAR modelling is gaining regulatory acceptance. Indeed, in some sectors (Q)SAR analysis is a requirement. It can also be used as a screening exercise to inform a company on whether laboratory testing is scientifically justified.


Our vast experience in applying these toxicity models is matched by our expertise in interpreting the results. The limitations of (Q)SAR models must be understood and described, and the results should be applied appropriately. (Q)SAR results should always be interpreted in the context of any literature identified in searches of databases such as bibra’s own TRACE. Our toxicologists perform robust sanity checks on all of the outputs to ensure that predictions are sensible and consistent with our on-the-job knowledge and expectations.


Bibra is an expert consulting partner of Leadscope, which we use frequently in-house, including for the evaluation of DNA-reactive compounds (particularly pharmaceutical impurities), in accordance with ICH guidance M7. Toxicology Director, Pete Watts and Senior Toxicologist, Chris Waine, are regular contributors to Leadscope’s continuing development through participation in working groups, and have been involved in several publications in the peer-reviewed literature.


Our in-house team and expert partners can generate (Q)SAR predictions using a range of in silico models, including:

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Helpful links

In silico toxicology protocols

Myatt et al. 2018: Regulatory Toxicology and Pharmacology (volume 96)

Genetic toxicology in silico protocol

Hasselgren et al. 2019: Regulatory Toxicology and Pharmacology (volume 107)

Some of our case studies in this area

Literature review and in silico prediction of metabolites

Case study

As part of their overall regulatory requirements, the client was asked to provide information on the known or predicted metabolites of a number of ingredients in their products. This formed part of a broader programme of work that bibra conducted for this client.

In silico prediction of genotoxicity and carcinogenicity

Case study

As part of their overall regulatory requirements, the client was asked to provide an assessment of the known or predicted genotoxicity and carcinogenicity of a number of ingredients in their products. Bibra were provided with a list of several substances and asked to carry out this work following the genetic toxicology in silico (GIST) protocol.

In silico assessment of impurities in a pharmaceutical

Case study

The client presented us with the structures of a number of impurities in a medicine currently in development for advanced cancer indications.

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