Toxics screening (toxicomics, service)

Toxics screening (toxicomics) is the contract safety-assessment service that de-risks a drug candidate before it ever reaches a human: a pharma sponsor hands a test article to a CRO, which runs in-silico ADMET prediction, a battery of in-vitro assays (drug-induced-liver-injury, hERG cardiotoxicity, CYP induction, high-content imaging), then GLP in-vivo studies in rodents and non-rodents, and returns the IND-enabling toxicity package the regulator demands. The field is consolidating around a few large GLP CROs — Charles River runs about 15 in-vivo safety sites worldwide, WuXi AppTec’s 2025 revenue grew 15.8% year-on-year (21.4% for continuing operations) on strong CDMO demand into 2026, and Syngene extended its Bristol Myers Squibb research collaboration through to 2035 — while in-silico modelling (Certara’s EMA-qualified Simcyp Simulator Version 25, released for 2026 regulatory submissions) and toxicogenomics (Labcorp/Stemina’s devTOX quickPredict human-iPSC developmental-toxicity assay) move the early tiers onto the computer and into high-content cell models. A full GLP rat study still costs in the hundreds of thousands of USD and runs for months, so the service stacks a cheap in-silico and in-vitro funnel in front of the expensive animal work, each tier gating the next. Toxicomics — omics readouts attached to tox endpoints (transcriptomic, metabolomic signatures of stress) — is the layer that earns this Industry its bioinformatics capability tag, turning a pass/fail animal result into a mechanistic, reproducible molecular signature.

The key directions of toxics screening (toxicomics) are:

1. In-vivo GLP toxicology: rodent and non-rodent IND-enabling safety studies (acute, repeat-dose, reproductive, carcinogenicity) run under OECD GLP principles at large CROs (Charles River, Eurofins, WuXi AppTec, Syngene).
2. In-vitro ADMET and high-content screening: hepatocyte DILI models, hERG channel cardiotoxicity, CYP enzyme induction (now miniaturised to 96-well), and high-content imaging that flag off-target toxicity before animal dosing (Cyprotex/Labcorp).
3. In-silico / model-informed toxicology: EMA-qualified PBPK modelling (Certara Simcyp) and QSAR to predict drug-drug interactions, pharmacokinetics and hepatotoxicity in software, feeding model-informed drug development (MIDD).
4. Toxicogenomics and developmental toxicity: human-iPSC assays (devTOX quickPredict) and metabolomic signatures that read developmental toxicity and stress pathways off a cell panel — the toxicomics core that replaces animal endpoints with molecular signatures.

Sectoral value chain#

[Test article & GLP setup] ──> [In-silico ADMET triage] ──> [In-vitro assay panel]
                                          │
                              (gate: kill overt toxicants)
                                          │
                                          ▼
[IND-enabling tox report] <─── [Bioanalysis & DMPK] <─── [In-vivo GLP study]

Value chain levels#

Cross-cutting technologies of the sector:

• GLP quality system: OECD Principles of Good Laboratory Practice (and FDA 21 CFR Part 58) govern every animal study — protocol, chain-of-custody, audit trail and a study director accountable for the signed report.
• ICH safety guidelines: ICH S7A/S7B (safety pharmacology, hERG), M3(R2) (nonclinical safety studies needed for human trials) and S5 (reproductive toxicology) fix the assay battery regulators expect.
• 3R and Virtual Control Groups: replacement, reduction and refinement of animal use — Charles River’s peer-reviewed Virtual Control Groups let historical control data stand in for concurrent controls, cutting animal counts without losing statistical power.

The tox-screening service stack funnels a candidate through a cheap in-silico and in-vitro triage before the expensive GLP animal study, each tier killing toxicants the next tier no longer has to test.

1. In-silico ADMET and PBPK modelling:
   • Certara’s Simcyp Simulator Version 25 (EMA-qualified, 2026) predicts drug-drug interactions and pharmacokinetics from physiology and in-vitro data, feeding model-informed drug development (MIDD) and regulatory submissions.
   • QSAR models flag structural toxicity alerts (hERG, mutagenicity) directly from molecular structure, ranking compounds before any wet-lab assay.
2. In-vitro assay panel and high-content imaging:
   • Cyprotex/Labcorp runs hepatocyte drug-induced-liver-injury models, hERG cardiotoxicity assays and CYP enzyme induction (now miniaturised from 24-well to 96-well to cut cost and boost throughput).
   • High-content imaging and the devTOX quickPredict human-iPSC assay read developmental toxicity (the developmental-toxicity threshold via the ornithine/cystine ratio) and stress signatures off a cell panel.
3. GLP in-vivo studies and bioanalysis:
   • Rodent and non-rodent acute, repeat-dose, reproductive and safety-pharmacology studies under OECD GLP, with Charles River’s Virtual Control Groups cutting concurrent-control animal numbers using historical data.
   • LC-MS/MS bioanalysis plus Phoenix WinNonlin pharmacokinetic modelling deliver the toxicokinetics and NOAEL that anchor the signed GLP report.