Ionization Pro

The critical impact of pKa across industries

Accurate pKa prediction speeds development, slashes costs and empowers breakthrough results in every sector.

Pharmaceutical Development

When pKa approaches physiological pH (7.4), single-unit errors shift ionization from 91% charged to 91% uncharged, dramatically impacting absorption.

pKa Impact

Key Challenge

Over 95% of drugs are weak acids or bases.

Application Benefit

• Discovery scientists predict ADME properties and screen candidates for optimal absorption.

• Formulation scientists select appropriate salt forms, optimize dissolution rates, and design stable dosage forms.

• Required for FDA regulatory submissions.

Cosmetic Formulation

Agrochemical Performance

Chemical Manufacturing

Key Challenge

Key Challenge

Only non-ionized molecules cross the stratum corneum effectively, charged species exhibit permeability up to 10,000-fold lower.

Leaf surfaces carry negative charges, low pKa compounds dissociate into negatively charged forms with poor cuticle adhesion.

Process economics depend on maintaining optimal ionization states throughout multi-step syntheses.

Natural skin pH sits around 4.7, creating critical formulation target.

pKa Impact

Higher soil pH produces negatively charged species that bind weakly to soil organic matter, increasing leaching and groundwater contamination risk.

pKa Impact

pH-dependent reactions improve selectivity and minimize unwanted side products, reducing raw material consumption, waste generation, and purification costs.

Application Benefit

• Active ingredients including alpha hydroxy acids, phenylethyl resorcinol, preservatives like benzoic acid (pKa 4.2) and sorbic acid (pKa 4.8) achieve maximum efficacy when formulated near acidic range.

• Maintains skin's protective acid mantle while maximizing active ingredient penetration

• Modern fungicides and insecticides are designed as neutral compounds (pKa outside 3-10 range) to avoid ionization issues hindering systemic translocation.

• Enables design of compounds with optimal ionization profiles for target crops and soil conditions.

• Separation processes including extraction, crystallization, and chromatography exploit pKa differences to isolate target compounds.

• Equipment protection relies on maintaining pH within specific ranges -corrosion and scale inhibitors function effectively only when properly ionized.

Application Benefit

pKa Impact

Key Challenge

Application Benefit

Why teams choose Ionization Pro ?

Reduce Development Time by 60%

Deploy across Research, Development, and Manufacturing

• Discovery teams screen compounds for favorable ADME profiles.

• Formulation scientists optimize salt forms and excipient compatibility.

• Analytical chemists develop separation methods.

• Quality assurance validates computational tools for regulatory submissions.

• Manufacturing monitors process impurities.

Ionization Pro serves every stakeholder with role-appropriate access controls, comprehensive audit trails, and validation documentation accepted by global regulatory agencies.

Ship with complete FDA 21 CFR Part 11, ANVISA RDC 658/2022, and GAMP 5 validation documentation.

Comprehensive audit trails log every calculation parameter, user action, and data modification.

Immutable PDF reports with embedded QR codes integrate directly into quality management systems and electronic lab notebooks (ELNs).

Regulatory-Ready from day one

pKa Profiling with Hybrid QM/ML Architecture

• Predict acid dissociation constants using a three-stage workflow.

• Combines GFN2-xTB quantum mechanical optimization with Graph Neural Networks (GNNs).

• The system identifies thermodynamically stable tautomers and calculates micro-pKa values.

• Includes explicit applicability domain warnings when predictions fall outside validated chemical space

Ionization Pro delivers comprehensive physicochemical property predictions validated for regulatory environments.

Built on Graph Neural Networks combined with quantum mechanical calculations, the platform provides the predictive accuracy pharmaceutical and chemical teams need to make confident decisions before experimental validation.

Multi-Solvent Solubility Prediction

Chromatographic Retention Intelligence

• Leverages 300,000+ experimental analytical data points sourced from patents, literature, and pharmacopoeias.

• Six pre-configured gradient models deliver retention time predictions.

• Integrated with structural similarity matching for confident impurity identification and method development acceleration.

Lipophilicity and Distribution Analysis

• Calculate partition coefficients (logP) and pH-dependent distribution coefficients (logD).

• Uses thermodynamic models that account for ionization states.

• Predict compound behavior across physiologically relevant pH ranges to assess membrane permeability and tissue distribution characteristics.

• Access dedicated GNN models for four organic solvents: methanol, DMSO, benzene, and ethanol - alongside aqueous solubility prediction.

• Each model captures solvent-specific interactions, including hydrogen bonding, dipole-dipole forces, and π−π interactions.

• Enables comprehensive formulation screening without extensive lab work.

Regulatory-Grade Documentation

• Generate immutable PDF reports with embedded QR codes.

• Supports FDA 21 CFR Part 11, ANVISA RDC 658/2022, and GAMP 5 compliance requirements.

• Comprehensive audit trails track all user actions and data modifications, ensuring data integrity and traceability for regulatory submissions.

Ionization Pro

Unmatched Capabilities

Flexible plans for every stage of Scientific Discovery

Our tiered licensing model is designed to align with your organization's scale, from individual research to enterprise-grade compliance.

Select the plan that best matches your required feature set and compliance needs.

Custom

Professional

$ 3.99

Enterprise

Academic

/ mo.

/ mo.

Need more information? View Ionization Pro FAQ

Still have questions? Connect with our Experts.

If your specific scientific or regulatory questions remain unanswered, our team is ready to help.

Our Masters and Ph.D. experts can provide the detailed guidance you need or show you how Ionization Pro directly solves your research challenge.

Or, contact Support for a quick question